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

C34H50O7 — CID 44575580

IUPAC(E,6R)-6-[(5R,10S,11R,12S,13R,14S,17R)-11,12-diacetyloxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
SMILESCC(=O)O[C@@H]1C2=C(CC[C@H]3C(C)(C)C(=O)CC[C@]23C)[C@]2(C)CC[C@H]([C@H](C)CC/C=C(\C)C(=O)O)[C@@]2(C)[C@@H]1OC(C)=O
InChIInChI=1S/C34H50O7/c1-19(11-10-12-20(2)30(38)39)23-15-18-33(8)24-13-14-25-31(5,6)26(37)16-17-32(25,7)27(24)28(40-21(3)35)29(34(23,33)9)41-22(4)36/h12,19,23,25,28-29H,10-11,13-18H2,1-9H3,(H,38,39)/b20-12+/t19-,23-,25+,28-,29-,32+,33+,34+/m1/s1
InChIKeyABJXQXSTZIZQEY-MKSAJWOVSA-N
MW570.77 g/mol
LogP6.84
Rot. Bonds7

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

(E,6R)-6-[(5R,10S,11R,12S,13R,14S,17R)-11,12-diacetyloxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid (PubChem CID 44575580) has the molecular formula C34H50O7 and a molecular weight of 570.77 g/mol. Its IUPAC name is (E,6R)-6-[(5R,10S,11R,12S,13R,14S,17R)-11,12-diacetyloxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid.

Molecular Properties

Compound Name(E,6R)-6-[(5R,10S,11R,12S,13R,14S,17R)-11,12-diacetyloxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
PubChem CID44575580
Molecular FormulaC34H50O7
Molecular Weight570.77 g/mol
Exact Mass570.36
IUPAC Name(E,6R)-6-[(5R,10S,11R,12S,13R,14S,17R)-11,12-diacetyloxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
SMILESCC(=O)O[C@@H]1C2=C(CC[C@H]3C(C)(C)C(=O)CC[C@]23C)[C@]2(C)CC[C@H]([C@H](C)CC/C=C(\C)C(=O)O)[C@@]2(C)[C@@H]1OC(C)=O
InChIInChI=1S/C34H50O7/c1-19(11-10-12-20(2)30(38)39)23-15-18-33(8)24-13-14-25-31(5,6)26(37)16-17-32(25,7)27(24)28(40-21(3)35)29(34(23,33)9)41-22(4)36/h12,19,23,25,28-29H,10-11,13-18H2,1-9H3,(H,38,39)/b20-12+/t19-,23-,25+,28-,29-,32+,33+,34+/m1/s1
InChIKeyABJXQXSTZIZQEY-MKSAJWOVSA-N
XLogP6.84
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.77
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E,6R)-6-[(5R,10S,11R,12S,13R,14S,17R)-11,12-diacetyloxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid?
The IUPAC name of (E,6R)-6-[(5R,10S,11R,12S,13R,14S,17R)-11,12-diacetyloxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid (CID 44575580) is (E,6R)-6-[(5R,10S,11R,12S,13R,14S,17R)-11,12-diacetyloxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid.
What is the SMILES notation for (E,6R)-6-[(5R,10S,11R,12S,13R,14S,17R)-11,12-diacetyloxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid?
The canonical SMILES for (E,6R)-6-[(5R,10S,11R,12S,13R,14S,17R)-11,12-diacetyloxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid is CC(=O)O[C@@H]1C2=C(CC[C@H]3C(C)(C)C(=O)CC[C@]23C)[C@]2(C)CC[C@H]([C@H](C)CC/C=C(\C)C(=O)O)[C@@]2(C)[C@@H]1OC(C)=O.
What is the InChIKey of (E,6R)-6-[(5R,10S,11R,12S,13R,14S,17R)-11,12-diacetyloxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid?
The InChIKey is ABJXQXSTZIZQEY-MKSAJWOVSA-N. The full InChI is InChI=1S/C34H50O7/c1-19(11-10-12-20(2)30(38)39)23-15-18-33(8)24-13-14-25-31(5,6)26(37)16-17-32(25,7)27(24)28(40-21(3)35)29(34(23,33)9)41-22(4)36/h12,19,23,25,28-29H,10-11,13-18H2,1-9H3,(H,38,39)/b20-12+/t19-,23-,25+,28-,29-,32+,33+,34+/m1/s1.
What are the key properties of (E,6R)-6-[(5R,10S,11R,12S,13R,14S,17R)-11,12-diacetyloxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid?
(E,6R)-6-[(5R,10S,11R,12S,13R,14S,17R)-11,12-diacetyloxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid has a molecular weight of 570.77 g/mol, XLogP of 6.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6R)-6-[(5R,10S,11R,12S,13R,14S,17R)-11,12-diacetyloxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid is sourced from PubChem (CID 44575580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).