4,5-bis[[(3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbonyl]oxy]-9,10-dioxoanthracene-2-carboxylic acid

C75H100O10 — CID 71452458

IUPAC4,5-bis[[(3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbonyl]oxy]-9,10-dioxoanthracene-2-carboxylic acid
SMILESCC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)Oc6cccc7c6C(=O)c6c(OC(=O)[C@@]8(C)[C@H](O)CC[C@@]9(C)[C@H]8CC[C@]8(C)[C@@H]9CC=C9[C@@H]%10CC(C)(C)CC[C@]%10(C)CC[C@]98C)cc(C(=O)O)cc6C7=O)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C75H100O10/c1-64(2)30-32-66(5)34-36-70(9)45(47(66)40-64)18-20-51-68(7)26-24-55(76)74(13,53(68)22-28-72(51,70)11)62(82)84-49-17-15-16-43-57(49)60(79)58-44(59(43)78)38-42(61(80)81)39-50(58)85-63(83)75(14)54-23-29-73(12)52(69(54,8)27-25-56(75)77)21-19-46-48-41-65(3,4)31-33-67(48,6)35-37-71(46,73)10/h15-19,38-39,47-48,51-56,76-77H,20-37,40-41H2,1-14H3,(H,80,81)/t47-,48-,51+,52+,53+,54+,55+,56+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+/m0/s1
InChIKeyUGRYAYLNUKWTCD-OMOMOYBFSA-N
MW1161.61 g/mol
LogP16.30
Rot. Bonds5

About 4,5-bis[[(3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbonyl]oxy]-9,10-dioxoanthracene-2-carboxylic acid

4,5-bis[[(3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbonyl]oxy]-9,10-dioxoanthracene-2-carboxylic acid (PubChem CID 71452458) has the molecular formula C75H100O10 and a molecular weight of 1161.61 g/mol. Its IUPAC name is 4,5-bis[[(3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbonyl]oxy]-9,10-dioxoanthracene-2-carboxylic acid.

Molecular Properties

Compound Name4,5-bis[[(3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbonyl]oxy]-9,10-dioxoanthracene-2-carboxylic acid
PubChem CID71452458
Molecular FormulaC75H100O10
Molecular Weight1161.61 g/mol
Exact Mass1160.73
IUPAC Name4,5-bis[[(3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbonyl]oxy]-9,10-dioxoanthracene-2-carboxylic acid
SMILESCC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)Oc6cccc7c6C(=O)c6c(OC(=O)[C@@]8(C)[C@H](O)CC[C@@]9(C)[C@H]8CC[C@]8(C)[C@@H]9CC=C9[C@@H]%10CC(C)(C)CC[C@]%10(C)CC[C@]98C)cc(C(=O)O)cc6C7=O)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C75H100O10/c1-64(2)30-32-66(5)34-36-70(9)45(47(66)40-64)18-20-51-68(7)26-24-55(76)74(13,53(68)22-28-72(51,70)11)62(82)84-49-17-15-16-43-57(49)60(79)58-44(59(43)78)38-42(61(80)81)39-50(58)85-63(83)75(14)54-23-29-73(12)52(69(54,8)27-25-56(75)77)21-19-46-48-41-65(3,4)31-33-67(48,6)35-37-71(46,73)10/h15-19,38-39,47-48,51-56,76-77H,20-37,40-41H2,1-14H3,(H,80,81)/t47-,48-,51+,52+,53+,54+,55+,56+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+/m0/s1
InChIKeyUGRYAYLNUKWTCD-OMOMOYBFSA-N
XLogP16.30
TPSA164.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001161.61
LogP ≤ 516.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 4,5-bis[[(3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbonyl]oxy]-9,10-dioxoanthracene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis[[(3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbonyl]oxy]-9,10-dioxoanthracene-2-carboxylic acid?
The IUPAC name of 4,5-bis[[(3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbonyl]oxy]-9,10-dioxoanthracene-2-carboxylic acid (CID 71452458) is 4,5-bis[[(3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbonyl]oxy]-9,10-dioxoanthracene-2-carboxylic acid.
What is the SMILES notation for 4,5-bis[[(3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbonyl]oxy]-9,10-dioxoanthracene-2-carboxylic acid?
The canonical SMILES for 4,5-bis[[(3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbonyl]oxy]-9,10-dioxoanthracene-2-carboxylic acid is CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)Oc6cccc7c6C(=O)c6c(OC(=O)[C@@]8(C)[C@H](O)CC[C@@]9(C)[C@H]8CC[C@]8(C)[C@@H]9CC=C9[C@@H]%10CC(C)(C)CC[C@]%10(C)CC[C@]98C)cc(C(=O)O)cc6C7=O)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of 4,5-bis[[(3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbonyl]oxy]-9,10-dioxoanthracene-2-carboxylic acid?
The InChIKey is UGRYAYLNUKWTCD-OMOMOYBFSA-N. The full InChI is InChI=1S/C75H100O10/c1-64(2)30-32-66(5)34-36-70(9)45(47(66)40-64)18-20-51-68(7)26-24-55(76)74(13,53(68)22-28-72(51,70)11)62(82)84-49-17-15-16-43-57(49)60(79)58-44(59(43)78)38-42(61(80)81)39-50(58)85-63(83)75(14)54-23-29-73(12)52(69(54,8)27-25-56(75)77)21-19-46-48-41-65(3,4)31-33-67(48,6)35-37-71(46,73)10/h15-19,38-39,47-48,51-56,76-77H,20-37,40-41H2,1-14H3,(H,80,81)/t47-,48-,51+,52+,53+,54+,55+,56+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+/m0/s1.
What are the key properties of 4,5-bis[[(3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbonyl]oxy]-9,10-dioxoanthracene-2-carboxylic acid?
4,5-bis[[(3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbonyl]oxy]-9,10-dioxoanthracene-2-carboxylic acid has a molecular weight of 1161.61 g/mol, XLogP of 16.30, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis[[(3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbonyl]oxy]-9,10-dioxoanthracene-2-carboxylic acid is sourced from PubChem (CID 71452458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).