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

C30H40O7 — CID 25000689

IUPAC(E,4S,6R)-4-hydroxy-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
SMILESC/C(=C\[C@@H](O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O)C(=O)O
InChIInChI=1S/C30H40O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h11,15,17-18,21,31H,8-10,12-14H2,1-7H3,(H,36,37)/b16-11+/t15-,17+,18-,21+,28+,29-,30+/m1/s1
InChIKeyPILMPTUAXYPAME-KKYGLDRZSA-N
MW512.64 g/mol
LogP4.26
Rot. Bonds5

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

(E,4S,6R)-4-hydroxy-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid (PubChem CID 25000689) has the molecular formula C30H40O7 and a molecular weight of 512.64 g/mol. Its IUPAC name is (E,4S,6R)-4-hydroxy-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid.

Molecular Properties

Compound Name(E,4S,6R)-4-hydroxy-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
PubChem CID25000689
Molecular FormulaC30H40O7
Molecular Weight512.64 g/mol
Exact Mass512.28
IUPAC Name(E,4S,6R)-4-hydroxy-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
SMILESC/C(=C\[C@@H](O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O)C(=O)O
InChIInChI=1S/C30H40O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h11,15,17-18,21,31H,8-10,12-14H2,1-7H3,(H,36,37)/b16-11+/t15-,17+,18-,21+,28+,29-,30+/m1/s1
InChIKeyPILMPTUAXYPAME-KKYGLDRZSA-N
XLogP4.26
TPSA125.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.64
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E,4S,6R)-4-hydroxy-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,4S,6R)-4-hydroxy-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid?
The IUPAC name of (E,4S,6R)-4-hydroxy-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid (CID 25000689) is (E,4S,6R)-4-hydroxy-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid.
What is the SMILES notation for (E,4S,6R)-4-hydroxy-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid?
The canonical SMILES for (E,4S,6R)-4-hydroxy-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid is C/C(=C\[C@@H](O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O)C(=O)O.
What is the InChIKey of (E,4S,6R)-4-hydroxy-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid?
The InChIKey is PILMPTUAXYPAME-KKYGLDRZSA-N. The full InChI is InChI=1S/C30H40O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h11,15,17-18,21,31H,8-10,12-14H2,1-7H3,(H,36,37)/b16-11+/t15-,17+,18-,21+,28+,29-,30+/m1/s1.
What are the key properties of (E,4S,6R)-4-hydroxy-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid?
(E,4S,6R)-4-hydroxy-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid has a molecular weight of 512.64 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,6R)-4-hydroxy-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid is sourced from PubChem (CID 25000689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).