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

C34H52O7 — CID 132934330

IUPAC(E,5S,6S)-5-acetyloxy-6-[(3S,5R,7R,10S,13R,14R,17R)-3-acetyloxy-7-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
SMILESCC(=O)O[C@@H](C/C=C(\C)C(=O)O)[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1C[C@H]3O
InChIInChI=1S/C34H52O7/c1-19(30(38)39)10-11-26(40-21(3)35)20(2)23-12-17-34(9)29-24(13-16-33(23,34)8)32(7)15-14-28(41-22(4)36)31(5,6)27(32)18-25(29)37/h10,20,23,25-28,37H,11-18H2,1-9H3,(H,38,39)/b19-10+/t20-,23+,25+,26-,27-,28-,32+,33+,34-/m0/s1
InChIKeyDFTRGMQOYOBJLB-FKGFWEJJSA-N
MW572.78 g/mol
LogP6.63
Rot. Bonds7

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

(E,5S,6S)-5-acetyloxy-6-[(3S,5R,7R,10S,13R,14R,17R)-3-acetyloxy-7-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid (PubChem CID 132934330) has the molecular formula C34H52O7 and a molecular weight of 572.78 g/mol. Its IUPAC name is (E,5S,6S)-5-acetyloxy-6-[(3S,5R,7R,10S,13R,14R,17R)-3-acetyloxy-7-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid.

Molecular Properties

Compound Name(E,5S,6S)-5-acetyloxy-6-[(3S,5R,7R,10S,13R,14R,17R)-3-acetyloxy-7-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
PubChem CID132934330
Molecular FormulaC34H52O7
Molecular Weight572.78 g/mol
Exact Mass572.37
IUPAC Name(E,5S,6S)-5-acetyloxy-6-[(3S,5R,7R,10S,13R,14R,17R)-3-acetyloxy-7-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
SMILESCC(=O)O[C@@H](C/C=C(\C)C(=O)O)[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1C[C@H]3O
InChIInChI=1S/C34H52O7/c1-19(30(38)39)10-11-26(40-21(3)35)20(2)23-12-17-34(9)29-24(13-16-33(23,34)8)32(7)15-14-28(41-22(4)36)31(5,6)27(32)18-25(29)37/h10,20,23,25-28,37H,11-18H2,1-9H3,(H,38,39)/b19-10+/t20-,23+,25+,26-,27-,28-,32+,33+,34-/m0/s1
InChIKeyDFTRGMQOYOBJLB-FKGFWEJJSA-N
XLogP6.63
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.78
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,5S,6S)-5-acetyloxy-6-[(3S,5R,7R,10S,13R,14R,17R)-3-acetyloxy-7-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid?
The IUPAC name of (E,5S,6S)-5-acetyloxy-6-[(3S,5R,7R,10S,13R,14R,17R)-3-acetyloxy-7-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid (CID 132934330) is (E,5S,6S)-5-acetyloxy-6-[(3S,5R,7R,10S,13R,14R,17R)-3-acetyloxy-7-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid.
What is the SMILES notation for (E,5S,6S)-5-acetyloxy-6-[(3S,5R,7R,10S,13R,14R,17R)-3-acetyloxy-7-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid?
The canonical SMILES for (E,5S,6S)-5-acetyloxy-6-[(3S,5R,7R,10S,13R,14R,17R)-3-acetyloxy-7-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid is CC(=O)O[C@@H](C/C=C(\C)C(=O)O)[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1C[C@H]3O.
What is the InChIKey of (E,5S,6S)-5-acetyloxy-6-[(3S,5R,7R,10S,13R,14R,17R)-3-acetyloxy-7-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid?
The InChIKey is DFTRGMQOYOBJLB-FKGFWEJJSA-N. The full InChI is InChI=1S/C34H52O7/c1-19(30(38)39)10-11-26(40-21(3)35)20(2)23-12-17-34(9)29-24(13-16-33(23,34)8)32(7)15-14-28(41-22(4)36)31(5,6)27(32)18-25(29)37/h10,20,23,25-28,37H,11-18H2,1-9H3,(H,38,39)/b19-10+/t20-,23+,25+,26-,27-,28-,32+,33+,34-/m0/s1.
What are the key properties of (E,5S,6S)-5-acetyloxy-6-[(3S,5R,7R,10S,13R,14R,17R)-3-acetyloxy-7-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid?
(E,5S,6S)-5-acetyloxy-6-[(3S,5R,7R,10S,13R,14R,17R)-3-acetyloxy-7-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid has a molecular weight of 572.78 g/mol, XLogP of 6.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S,6S)-5-acetyloxy-6-[(3S,5R,7R,10S,13R,14R,17R)-3-acetyloxy-7-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid is sourced from PubChem (CID 132934330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).