(2R)-2-[(3S,5R,10S,13R,14R,15S,17R)-3,15-diacetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid

C34H52O6 — CID 10530831

IUPAC(2R)-2-[(3S,5R,10S,13R,14R,15S,17R)-3,15-diacetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid
SMILESCC(=O)O[C@H]1CC[C@]2(C)C3=C(CC[C@H]2C1(C)C)[C@]1(C)[C@@H](OC(C)=O)C[C@H]([C@@H](CCC=C(C)C)C(=O)O)[C@@]1(C)CC3
InChIInChI=1S/C34H52O6/c1-20(2)11-10-12-23(30(37)38)26-19-29(40-22(4)36)34(9)25-13-14-27-31(5,6)28(39-21(3)35)16-17-32(27,7)24(25)15-18-33(26,34)8/h11,23,26-29H,10,12-19H2,1-9H3,(H,37,38)/t23-,26-,27+,28+,29+,32-,33-,34-/m1/s1
InChIKeyFRDFTEPTZCLNSB-KLNYWHDDSA-N
MW556.78 g/mol
LogP7.66
Rot. Bonds7

About (2R)-2-[(3S,5R,10S,13R,14R,15S,17R)-3,15-diacetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid

(2R)-2-[(3S,5R,10S,13R,14R,15S,17R)-3,15-diacetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid (PubChem CID 10530831) has the molecular formula C34H52O6 and a molecular weight of 556.78 g/mol. Its IUPAC name is (2R)-2-[(3S,5R,10S,13R,14R,15S,17R)-3,15-diacetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid.

Molecular Properties

Compound Name(2R)-2-[(3S,5R,10S,13R,14R,15S,17R)-3,15-diacetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid
PubChem CID10530831
Molecular FormulaC34H52O6
Molecular Weight556.78 g/mol
Exact Mass556.38
IUPAC Name(2R)-2-[(3S,5R,10S,13R,14R,15S,17R)-3,15-diacetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid
SMILESCC(=O)O[C@H]1CC[C@]2(C)C3=C(CC[C@H]2C1(C)C)[C@]1(C)[C@@H](OC(C)=O)C[C@H]([C@@H](CCC=C(C)C)C(=O)O)[C@@]1(C)CC3
InChIInChI=1S/C34H52O6/c1-20(2)11-10-12-23(30(37)38)26-19-29(40-22(4)36)34(9)25-13-14-27-31(5,6)28(39-21(3)35)16-17-32(27,7)24(25)15-18-33(26,34)8/h11,23,26-29H,10,12-19H2,1-9H3,(H,37,38)/t23-,26-,27+,28+,29+,32-,33-,34-/m1/s1
InChIKeyFRDFTEPTZCLNSB-KLNYWHDDSA-N
XLogP7.66
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.78
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R)-2-[(3S,5R,10S,13R,14R,15S,17R)-3,15-diacetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid with MolForge

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(2R)-2-[(3R,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid
CID 15292985
methyl (8S,9S,10R,11S,13S,14S,16R,17S)-11-hydroxy-10,13,16,17-tetramethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate
CID 16051942

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,5R,10S,13R,14R,15S,17R)-3,15-diacetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid?
The IUPAC name of (2R)-2-[(3S,5R,10S,13R,14R,15S,17R)-3,15-diacetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid (CID 10530831) is (2R)-2-[(3S,5R,10S,13R,14R,15S,17R)-3,15-diacetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid.
What is the SMILES notation for (2R)-2-[(3S,5R,10S,13R,14R,15S,17R)-3,15-diacetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid?
The canonical SMILES for (2R)-2-[(3S,5R,10S,13R,14R,15S,17R)-3,15-diacetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid is CC(=O)O[C@H]1CC[C@]2(C)C3=C(CC[C@H]2C1(C)C)[C@]1(C)[C@@H](OC(C)=O)C[C@H]([C@@H](CCC=C(C)C)C(=O)O)[C@@]1(C)CC3.
What is the InChIKey of (2R)-2-[(3S,5R,10S,13R,14R,15S,17R)-3,15-diacetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid?
The InChIKey is FRDFTEPTZCLNSB-KLNYWHDDSA-N. The full InChI is InChI=1S/C34H52O6/c1-20(2)11-10-12-23(30(37)38)26-19-29(40-22(4)36)34(9)25-13-14-27-31(5,6)28(39-21(3)35)16-17-32(27,7)24(25)15-18-33(26,34)8/h11,23,26-29H,10,12-19H2,1-9H3,(H,37,38)/t23-,26-,27+,28+,29+,32-,33-,34-/m1/s1.
What are the key properties of (2R)-2-[(3S,5R,10S,13R,14R,15S,17R)-3,15-diacetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid?
(2R)-2-[(3S,5R,10S,13R,14R,15S,17R)-3,15-diacetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid has a molecular weight of 556.78 g/mol, XLogP of 7.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S,5R,10S,13R,14R,15S,17R)-3,15-diacetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid is sourced from PubChem (CID 10530831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).