(1S,2R,4aR,4bR,7S,8aR,10aR)-7-hydroxy-4b,8,8,10a-tetramethyl-2-[(2S,4E)-7-methyl-3-oxoocta-4,6-dien-2-yl]spiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one

C30H46O4 — CID 162975407

IUPAC(1S,2R,4aR,4bR,7S,8aR,10aR)-7-hydroxy-4b,8,8,10a-tetramethyl-2-[(2S,4E)-7-methyl-3-oxoocta-4,6-dien-2-yl]spiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one
SMILESCC(C)=C/C=C/C(=O)[C@@H](C)[C@H]1CC[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@@]12COC(=O)C2
InChIInChI=1S/C30H46O4/c1-19(2)9-8-10-22(31)20(3)21-11-12-24-28(6)15-14-25(32)27(4,5)23(28)13-16-29(24,7)30(21)17-26(33)34-18-30/h8-10,20-21,23-25,32H,11-18H2,1-7H3/b10-8+/t20-,21+,23-,24+,25-,28-,29+,30-/m0/s1
InChIKeyYRLHVYMPSHHPDQ-DUOIUPQHSA-N
MW470.69 g/mol
LogP6.28
Rot. Bonds4

About (1S,2R,4aR,4bR,7S,8aR,10aR)-7-hydroxy-4b,8,8,10a-tetramethyl-2-[(2S,4E)-7-methyl-3-oxoocta-4,6-dien-2-yl]spiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one

(1S,2R,4aR,4bR,7S,8aR,10aR)-7-hydroxy-4b,8,8,10a-tetramethyl-2-[(2S,4E)-7-methyl-3-oxoocta-4,6-dien-2-yl]spiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one (PubChem CID 162975407) has the molecular formula C30H46O4 and a molecular weight of 470.69 g/mol. Its IUPAC name is (1S,2R,4aR,4bR,7S,8aR,10aR)-7-hydroxy-4b,8,8,10a-tetramethyl-2-[(2S,4E)-7-methyl-3-oxoocta-4,6-dien-2-yl]spiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one.

Molecular Properties

Compound Name(1S,2R,4aR,4bR,7S,8aR,10aR)-7-hydroxy-4b,8,8,10a-tetramethyl-2-[(2S,4E)-7-methyl-3-oxoocta-4,6-dien-2-yl]spiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one
PubChem CID162975407
Molecular FormulaC30H46O4
Molecular Weight470.69 g/mol
Exact Mass470.34
IUPAC Name(1S,2R,4aR,4bR,7S,8aR,10aR)-7-hydroxy-4b,8,8,10a-tetramethyl-2-[(2S,4E)-7-methyl-3-oxoocta-4,6-dien-2-yl]spiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one
SMILESCC(C)=C/C=C/C(=O)[C@@H](C)[C@H]1CC[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@@]12COC(=O)C2
InChIInChI=1S/C30H46O4/c1-19(2)9-8-10-22(31)20(3)21-11-12-24-28(6)15-14-25(32)27(4,5)23(28)13-16-29(24,7)30(21)17-26(33)34-18-30/h8-10,20-21,23-25,32H,11-18H2,1-7H3/b10-8+/t20-,21+,23-,24+,25-,28-,29+,30-/m0/s1
InChIKeyYRLHVYMPSHHPDQ-DUOIUPQHSA-N
XLogP6.28
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,4aR,4bR,7S,8aR,10aR)-7-hydroxy-4b,8,8,10a-tetramethyl-2-[(2S,4E)-7-methyl-3-oxoocta-4,6-dien-2-yl]spiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one with MolForge

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Related Compounds

4b,8,8,10a-tetramethyl-2-(7-methyl-3-oxoocta-4,6-dien-2-yl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one
CID 162943086
(1S,2R,4aR,4bR,7R,8aR,10aR)-7-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(1E,3E)-2,6-dimethylhepta-1,3,5-trienyl]-4b,8,8,10a-tetramethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one
CID 162892161
(3R,3aR,5aR,5bR,7aS,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a,13b-heptamethyl-3-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol
CID 162930757
1-[(2R)-2-[(3S,8R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxiran-2-yl]-4-methylpent-3-en-2-one
CID 90860044
(1S,2R,4aR,4bR,7S,8aR,10aR)-2-[(2S,3S)-3-[(2R)-2-hydroxy-4-methylpent-3-enyl]-3-methyloxiran-2-yl]-4b,8,8,10a-tetramethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one
CID 102470531
(3S,5R,8R,9S,10R,13S,14R,17S)-17-[(2R,5R)-2,5-dimethyl-5-propan-2-yloxolan-2-yl]-4,4,8,10,14,17-hexamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 162958313
(3S,5R,8R,9S,10R,13R,14R,17S)-17-[(2S,5R)-2,5-dimethyl-5-propan-2-yloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163064624
(3aR)-9-hydroxy-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one
CID 10182824
(2R)-2-[(1R,3aR,5aR,5bR,9R,11aR)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]propanoic acid
CID 78426893
(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde
CID 144917720
(3S,4aR,6aS,6aS,6bS,8aR,9R,12aS,14aS,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-hexadecahydropicene-3,9-diol
CID 162857361
(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R,3E)-6-methylhepta-3,5-dien-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 10550282

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4aR,4bR,7S,8aR,10aR)-7-hydroxy-4b,8,8,10a-tetramethyl-2-[(2S,4E)-7-methyl-3-oxoocta-4,6-dien-2-yl]spiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one?
The IUPAC name of (1S,2R,4aR,4bR,7S,8aR,10aR)-7-hydroxy-4b,8,8,10a-tetramethyl-2-[(2S,4E)-7-methyl-3-oxoocta-4,6-dien-2-yl]spiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one (CID 162975407) is (1S,2R,4aR,4bR,7S,8aR,10aR)-7-hydroxy-4b,8,8,10a-tetramethyl-2-[(2S,4E)-7-methyl-3-oxoocta-4,6-dien-2-yl]spiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one.
What is the SMILES notation for (1S,2R,4aR,4bR,7S,8aR,10aR)-7-hydroxy-4b,8,8,10a-tetramethyl-2-[(2S,4E)-7-methyl-3-oxoocta-4,6-dien-2-yl]spiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one?
The canonical SMILES for (1S,2R,4aR,4bR,7S,8aR,10aR)-7-hydroxy-4b,8,8,10a-tetramethyl-2-[(2S,4E)-7-methyl-3-oxoocta-4,6-dien-2-yl]spiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one is CC(C)=C/C=C/C(=O)[C@@H](C)[C@H]1CC[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@@]12COC(=O)C2.
What is the InChIKey of (1S,2R,4aR,4bR,7S,8aR,10aR)-7-hydroxy-4b,8,8,10a-tetramethyl-2-[(2S,4E)-7-methyl-3-oxoocta-4,6-dien-2-yl]spiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one?
The InChIKey is YRLHVYMPSHHPDQ-DUOIUPQHSA-N. The full InChI is InChI=1S/C30H46O4/c1-19(2)9-8-10-22(31)20(3)21-11-12-24-28(6)15-14-25(32)27(4,5)23(28)13-16-29(24,7)30(21)17-26(33)34-18-30/h8-10,20-21,23-25,32H,11-18H2,1-7H3/b10-8+/t20-,21+,23-,24+,25-,28-,29+,30-/m0/s1.
What are the key properties of (1S,2R,4aR,4bR,7S,8aR,10aR)-7-hydroxy-4b,8,8,10a-tetramethyl-2-[(2S,4E)-7-methyl-3-oxoocta-4,6-dien-2-yl]spiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one?
(1S,2R,4aR,4bR,7S,8aR,10aR)-7-hydroxy-4b,8,8,10a-tetramethyl-2-[(2S,4E)-7-methyl-3-oxoocta-4,6-dien-2-yl]spiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one has a molecular weight of 470.69 g/mol, XLogP of 6.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4aR,4bR,7S,8aR,10aR)-7-hydroxy-4b,8,8,10a-tetramethyl-2-[(2S,4E)-7-methyl-3-oxoocta-4,6-dien-2-yl]spiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one is sourced from PubChem (CID 162975407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).