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

C30H42O5 — CID 170910367

IUPAC(E)-2-methyl-6-[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,15-trioxo-1,2,5,6,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
SMILESC/C(=C\CCC(C)[C@H]1CC(=O)[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1CC3=O)C(=O)O
InChIInChI=1S/C30H42O5/c1-17(9-8-10-18(2)26(34)35)20-15-24(33)30(7)25-19(11-14-29(20,30)6)28(5)13-12-23(32)27(3,4)22(28)16-21(25)31/h10,17,20,22H,8-9,11-16H2,1-7H3,(H,34,35)/b18-10+/t17?,20-,22?,28-,29-,30+/m1/s1
InChIKeyILXKHZYGMNZALO-WPZFWQNJSA-N
MW482.66 g/mol
LogP6.11
Rot. Bonds5

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

(E)-2-methyl-6-[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,15-trioxo-1,2,5,6,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid (PubChem CID 170910367) has the molecular formula C30H42O5 and a molecular weight of 482.66 g/mol. Its IUPAC name is (E)-2-methyl-6-[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,15-trioxo-1,2,5,6,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-6-[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,15-trioxo-1,2,5,6,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
PubChem CID170910367
Molecular FormulaC30H42O5
Molecular Weight482.66 g/mol
Exact Mass482.30
IUPAC Name(E)-2-methyl-6-[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,15-trioxo-1,2,5,6,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
SMILESC/C(=C\CCC(C)[C@H]1CC(=O)[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1CC3=O)C(=O)O
InChIInChI=1S/C30H42O5/c1-17(9-8-10-18(2)26(34)35)20-15-24(33)30(7)25-19(11-14-29(20,30)6)28(5)13-12-23(32)27(3,4)22(28)16-21(25)31/h10,17,20,22H,8-9,11-16H2,1-7H3,(H,34,35)/b18-10+/t17?,20-,22?,28-,29-,30+/m1/s1
InChIKeyILXKHZYGMNZALO-WPZFWQNJSA-N
XLogP6.11
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.66
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(Z)-2-methyl-6-[(10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
CID 11294322
(Z,6R)-6-[(4aS,6bR,9R,10S,10aR,11bS)-10-hydroxy-4,4,6b,10,11b-pentamethyl-3-oxo-1,2,4a,5,6,7,8,9,10a,11-decahydrobenzo[a]fluoren-9-yl]-2-methylhept-2-enoic acid
CID 163015673
(Z,6R)-6-[(6bR,9R,10S,10aR,11bS)-10-hydroxy-4,4,6b,10,11b-pentamethyl-3-oxo-1,2,4a,5,6,7,8,9,10a,11-decahydrobenzo[a]fluoren-9-yl]-2-methylhept-2-enoic acid
CID 172883435
(Z)-6-[(10S,11bS)-10-hydroxy-4,4,6b,10,11b-pentamethyl-3-oxo-1,2,4a,5,6,7,8,9,10a,11-decahydrobenzo[a]fluoren-9-yl]-2-methylhept-2-enoic acid
CID 5320096
(6S)-6-[(5R,10S,13R,14R,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 162935468
(E,6R)-6-[(7R,10S,13R,14R)-15-acetyloxy-7-hydroxy-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 162986998
(Z,6R)-6-[(4aS,6bR,9R,10aS,11bS)-4,4,6b,11b-tetramethyl-10-methylidene-3-oxo-1,2,4a,5,6,7,8,9,10a,11-decahydrobenzo[a]fluoren-9-yl]-2-methylhept-2-enoic acid
CID 162999854
4,4,10,13,14-pentamethyl-17-(6-oxohept-4-en-2-yl)-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione
CID 162828134
(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
(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
(Z)-2-methyl-6-[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
CID 46894100
(2R,6S)-2-methyl-4-oxo-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]heptanoic acid
CID 162848896

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-6-[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,15-trioxo-1,2,5,6,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid?
The IUPAC name of (E)-2-methyl-6-[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,15-trioxo-1,2,5,6,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid (CID 170910367) is (E)-2-methyl-6-[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,15-trioxo-1,2,5,6,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-6-[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,15-trioxo-1,2,5,6,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid?
The canonical SMILES for (E)-2-methyl-6-[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,15-trioxo-1,2,5,6,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid is C/C(=C\CCC(C)[C@H]1CC(=O)[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1CC3=O)C(=O)O.
What is the InChIKey of (E)-2-methyl-6-[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,15-trioxo-1,2,5,6,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid?
The InChIKey is ILXKHZYGMNZALO-WPZFWQNJSA-N. The full InChI is InChI=1S/C30H42O5/c1-17(9-8-10-18(2)26(34)35)20-15-24(33)30(7)25-19(11-14-29(20,30)6)28(5)13-12-23(32)27(3,4)22(28)16-21(25)31/h10,17,20,22H,8-9,11-16H2,1-7H3,(H,34,35)/b18-10+/t17?,20-,22?,28-,29-,30+/m1/s1.
What are the key properties of (E)-2-methyl-6-[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,15-trioxo-1,2,5,6,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid?
(E)-2-methyl-6-[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,15-trioxo-1,2,5,6,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid has a molecular weight of 482.66 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-6-[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,15-trioxo-1,2,5,6,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid is sourced from PubChem (CID 170910367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).