(3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-[(3R,6aR,6bS,8aR,12aS,14bS)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carbonyl]oxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid

C60H90O7 — CID 91349776

IUPAC(3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-[(3R,6aR,6bS,8aR,12aS,14bS)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carbonyl]oxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid
SMILESC[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](OC(=O)C6(C)C7CC[C@]8(C)C(C(=O)C=C9[C@H]%10CC(C)(C)CC[C@]%10(C)CC[C@]98C)[C@@]7(C)CC[C@H]6O)C(C)(C(=O)O)C5CC[C@]43C)[C@H]12
InChIInChI=1S/C60H90O7/c1-34-15-20-52(6)28-30-56(10)37(45(52)35(34)2)32-40(62)47-54(8)22-19-44(60(14,48(64)65)42(54)17-24-58(47,56)12)67-49(66)59(13)41-16-23-57(11)46(53(41,7)21-18-43(59)63)39(61)31-36-38-33-50(3,4)25-26-51(38,5)27-29-55(36,57)9/h31-32,34-35,38,41-47,63H,15-30,33H2,1-14H3,(H,64,65)/t34-,35+,38-,41?,42?,43-,44-,45+,46?,47-,51-,52-,53+,54+,55-,56-,57-,58-,59?,60?/m1/s1
InChIKeyOHAZIVVJFJUAGX-SBCZTISRSA-N
MW923.37 g/mol
LogP13.16
Rot. Bonds3

About (3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-[(3R,6aR,6bS,8aR,12aS,14bS)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carbonyl]oxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid

(3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-[(3R,6aR,6bS,8aR,12aS,14bS)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carbonyl]oxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid (PubChem CID 91349776) has the molecular formula C60H90O7 and a molecular weight of 923.37 g/mol. Its IUPAC name is (3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-[(3R,6aR,6bS,8aR,12aS,14bS)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carbonyl]oxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid.

Molecular Properties

Compound Name(3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-[(3R,6aR,6bS,8aR,12aS,14bS)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carbonyl]oxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid
PubChem CID91349776
Molecular FormulaC60H90O7
Molecular Weight923.37 g/mol
Exact Mass922.67
IUPAC Name(3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-[(3R,6aR,6bS,8aR,12aS,14bS)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carbonyl]oxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid
SMILESC[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](OC(=O)C6(C)C7CC[C@]8(C)C(C(=O)C=C9[C@H]%10CC(C)(C)CC[C@]%10(C)CC[C@]98C)[C@@]7(C)CC[C@H]6O)C(C)(C(=O)O)C5CC[C@]43C)[C@H]12
InChIInChI=1S/C60H90O7/c1-34-15-20-52(6)28-30-56(10)37(45(52)35(34)2)32-40(62)47-54(8)22-19-44(60(14,48(64)65)42(54)17-24-58(47,56)12)67-49(66)59(13)41-16-23-57(11)46(53(41,7)21-18-43(59)63)39(61)31-36-38-33-50(3,4)25-26-51(38,5)27-29-55(36,57)9/h31-32,34-35,38,41-47,63H,15-30,33H2,1-14H3,(H,64,65)/t34-,35+,38-,41?,42?,43-,44-,45+,46?,47-,51-,52-,53+,54+,55-,56-,57-,58-,59?,60?/m1/s1
InChIKeyOHAZIVVJFJUAGX-SBCZTISRSA-N
XLogP13.16
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.37
LogP ≤ 513.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-[(3R,6aR,6bS,8aR,12aS,14bS)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carbonyl]oxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4R,4aR,6aR,6bS,8aR,11S,12R,12aR,14aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid
CID 171748718
(3R,4R,4aS,6aR,6bS,8aR,11R,12S,12aS,14aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid
CID 124526929
(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid
CID 11168203
(3S,6aR,6bS,8aR,12aS,14aR,14bS)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid
CID 69024746
(3R,4R,4aR,6aR,6bS,8aR,14aR,14bS)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid
CID 44545003
(3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-3-sulfanyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid
CID 123908524
methyl (3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-bromo-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate
CID 69017189
[(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4-carbamoyl-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate
CID 118728747
(3R,4R,6aR,6bS,8aR,11R,12S,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid;(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
CID 11856650
(3S,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-acetamido-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid
CID 118728753
[(6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4-amino-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate
CID 66725486
(1S,2R,4aR,6aS,6bR,9R,10R,12aS)-10-hydroxy-9-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicen-13-one
CID 56653755

Frequently Asked Questions

What is the IUPAC name of (3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-[(3R,6aR,6bS,8aR,12aS,14bS)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carbonyl]oxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid?
The IUPAC name of (3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-[(3R,6aR,6bS,8aR,12aS,14bS)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carbonyl]oxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid (CID 91349776) is (3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-[(3R,6aR,6bS,8aR,12aS,14bS)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carbonyl]oxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid.
What is the SMILES notation for (3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-[(3R,6aR,6bS,8aR,12aS,14bS)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carbonyl]oxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid?
The canonical SMILES for (3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-[(3R,6aR,6bS,8aR,12aS,14bS)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carbonyl]oxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid is C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](OC(=O)C6(C)C7CC[C@]8(C)C(C(=O)C=C9[C@H]%10CC(C)(C)CC[C@]%10(C)CC[C@]98C)[C@@]7(C)CC[C@H]6O)C(C)(C(=O)O)C5CC[C@]43C)[C@H]12.
What is the InChIKey of (3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-[(3R,6aR,6bS,8aR,12aS,14bS)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carbonyl]oxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid?
The InChIKey is OHAZIVVJFJUAGX-SBCZTISRSA-N. The full InChI is InChI=1S/C60H90O7/c1-34-15-20-52(6)28-30-56(10)37(45(52)35(34)2)32-40(62)47-54(8)22-19-44(60(14,48(64)65)42(54)17-24-58(47,56)12)67-49(66)59(13)41-16-23-57(11)46(53(41,7)21-18-43(59)63)39(61)31-36-38-33-50(3,4)25-26-51(38,5)27-29-55(36,57)9/h31-32,34-35,38,41-47,63H,15-30,33H2,1-14H3,(H,64,65)/t34-,35+,38-,41?,42?,43-,44-,45+,46?,47-,51-,52-,53+,54+,55-,56-,57-,58-,59?,60?/m1/s1.
What are the key properties of (3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-[(3R,6aR,6bS,8aR,12aS,14bS)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carbonyl]oxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid?
(3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-[(3R,6aR,6bS,8aR,12aS,14bS)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carbonyl]oxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid has a molecular weight of 923.37 g/mol, XLogP of 13.16, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-[(3R,6aR,6bS,8aR,12aS,14bS)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carbonyl]oxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid is sourced from PubChem (CID 91349776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).