[(2R,3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl] (2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoate

C35H54O7 — CID 139584895

IUPAC[(2R,3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl] (2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoate
SMILESCC(C)=CCC[C@@H](C(=O)O[C@@H]1[C@@H](O)[C@H](O)CO[C@H]1O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3
InChIInChI=1S/C35H54O7/c1-20(2)9-8-10-21(30(39)42-29-28(38)25(36)19-41-31(29)40)22-13-17-35(7)24-11-12-26-32(3,4)27(37)15-16-33(26,5)23(24)14-18-34(22,35)6/h9,21-22,25-26,28-29,31,36,38,40H,8,10-19H2,1-7H3/t21-,22-,25-,26+,28+,29-,31-,33-,34-,35+/m1/s1
InChIKeyCGKSRSYGEXOCNN-WQWZUKFYSA-N
MW586.81 g/mol
LogP5.65
Rot. Bonds6

About [(2R,3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl] (2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoate

[(2R,3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl] (2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoate (PubChem CID 139584895) has the molecular formula C35H54O7 and a molecular weight of 586.81 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl] (2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl] (2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoate
PubChem CID139584895
Molecular FormulaC35H54O7
Molecular Weight586.81 g/mol
Exact Mass586.39
IUPAC Name[(2R,3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl] (2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoate
SMILESCC(C)=CCC[C@@H](C(=O)O[C@@H]1[C@@H](O)[C@H](O)CO[C@H]1O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3
InChIInChI=1S/C35H54O7/c1-20(2)9-8-10-21(30(39)42-29-28(38)25(36)19-41-31(29)40)22-13-17-35(7)24-11-12-26-32(3,4)27(37)15-16-33(26,5)23(24)14-18-34(22,35)6/h9,21-22,25-26,28-29,31,36,38,40H,8,10-19H2,1-7H3/t21-,22-,25-,26+,28+,29-,31-,33-,34-,35+/m1/s1
InChIKeyCGKSRSYGEXOCNN-WQWZUKFYSA-N
XLogP5.65
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.81
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl] (2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoate with MolForge

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Related Compounds

(2R)-6-methyl-2-[(5R,10S,13S,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoic acid
CID 163194605
[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] (2R)-2-[(3R,5S,10S,13R,14R,17R)-3-acetyl-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-enoate
CID 101242454
[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl] (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-enoate
CID 162987099
(Z,6S)-2-methyl-6-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enal
CID 10410903
(Z)-2-methyl-6-[(13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enal
CID 126738256
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R)-2-[(3R,5R,14R)-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-enoate
CID 139587269
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (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-enoate
CID 10770638
(E)-7-hydroxy-2-methyl-6-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)hept-2-enoic acid
CID 56776240
(2S)-2-[(3R,5S,10S,13S,14S,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 124909747
(E,6S)-2-methyl-7-oxo-6-[(10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
CID 23928126
17-(3-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 162994818
(4R)-4-[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanal
CID 87173610

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl] (2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoate?
The IUPAC name of [(2R,3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl] (2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoate (CID 139584895) is [(2R,3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl] (2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoate.
What is the SMILES notation for [(2R,3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl] (2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoate?
The canonical SMILES for [(2R,3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl] (2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoate is CC(C)=CCC[C@@H](C(=O)O[C@@H]1[C@@H](O)[C@H](O)CO[C@H]1O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3.
What is the InChIKey of [(2R,3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl] (2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoate?
The InChIKey is CGKSRSYGEXOCNN-WQWZUKFYSA-N. The full InChI is InChI=1S/C35H54O7/c1-20(2)9-8-10-21(30(39)42-29-28(38)25(36)19-41-31(29)40)22-13-17-35(7)24-11-12-26-32(3,4)27(37)15-16-33(26,5)23(24)14-18-34(22,35)6/h9,21-22,25-26,28-29,31,36,38,40H,8,10-19H2,1-7H3/t21-,22-,25-,26+,28+,29-,31-,33-,34-,35+/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl] (2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoate?
[(2R,3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl] (2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoate has a molecular weight of 586.81 g/mol, XLogP of 5.65, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl] (2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoate is sourced from PubChem (CID 139584895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).