(1S,2R,6S,9S,10S,13R,14R)-1,6,10,14-tetramethyl-9-[(2S)-6-methyl-4-oxoheptan-2-yl]-17,20-dioxapentacyclo[14.2.2.02,14.05,13.06,10]icos-4-en-18-one

C30H46O4 — CID 102524488

IUPAC(1S,2R,6S,9S,10S,13R,14R)-1,6,10,14-tetramethyl-9-[(2S)-6-methyl-4-oxoheptan-2-yl]-17,20-dioxapentacyclo[14.2.2.02,14.05,13.06,10]icos-4-en-18-one
SMILESCC(C)CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4[C@](C)(CC5OC[C@@]4(C)C(=O)O5)[C@H]3CC[C@@]12C
InChIInChI=1S/C30H46O4/c1-18(2)14-20(31)15-19(3)21-10-12-30(7)23-8-9-24-27(4,22(23)11-13-29(21,30)6)16-25-33-17-28(24,5)26(32)34-25/h8,18-19,21-22,24-25H,9-17H2,1-7H3/t19-,21-,22-,24+,25?,27+,28+,29-,30+/m0/s1
InChIKeyGEHUHFZJYOZGEZ-MMRQOWJCSA-N
MW470.69 g/mol
LogP6.72
Rot. Bonds5

About (1S,2R,6S,9S,10S,13R,14R)-1,6,10,14-tetramethyl-9-[(2S)-6-methyl-4-oxoheptan-2-yl]-17,20-dioxapentacyclo[14.2.2.02,14.05,13.06,10]icos-4-en-18-one

(1S,2R,6S,9S,10S,13R,14R)-1,6,10,14-tetramethyl-9-[(2S)-6-methyl-4-oxoheptan-2-yl]-17,20-dioxapentacyclo[14.2.2.02,14.05,13.06,10]icos-4-en-18-one (PubChem CID 102524488) has the molecular formula C30H46O4 and a molecular weight of 470.69 g/mol. Its IUPAC name is (1S,2R,6S,9S,10S,13R,14R)-1,6,10,14-tetramethyl-9-[(2S)-6-methyl-4-oxoheptan-2-yl]-17,20-dioxapentacyclo[14.2.2.02,14.05,13.06,10]icos-4-en-18-one.

Molecular Properties

Compound Name(1S,2R,6S,9S,10S,13R,14R)-1,6,10,14-tetramethyl-9-[(2S)-6-methyl-4-oxoheptan-2-yl]-17,20-dioxapentacyclo[14.2.2.02,14.05,13.06,10]icos-4-en-18-one
PubChem CID102524488
Molecular FormulaC30H46O4
Molecular Weight470.69 g/mol
Exact Mass470.34
IUPAC Name(1S,2R,6S,9S,10S,13R,14R)-1,6,10,14-tetramethyl-9-[(2S)-6-methyl-4-oxoheptan-2-yl]-17,20-dioxapentacyclo[14.2.2.02,14.05,13.06,10]icos-4-en-18-one
SMILESCC(C)CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4[C@](C)(CC5OC[C@@]4(C)C(=O)O5)[C@H]3CC[C@@]12C
InChIInChI=1S/C30H46O4/c1-18(2)14-20(31)15-19(3)21-10-12-30(7)23-8-9-24-27(4,22(23)11-13-29(21,30)6)16-25-33-17-28(24,5)26(32)34-25/h8,18-19,21-22,24-25H,9-17H2,1-7H3/t19-,21-,22-,24+,25?,27+,28+,29-,30+/m0/s1
InChIKeyGEHUHFZJYOZGEZ-MMRQOWJCSA-N
XLogP6.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,6S,9S,10S,13R,14R)-1,6,10,14-tetramethyl-9-[(2S)-6-methyl-4-oxoheptan-2-yl]-17,20-dioxapentacyclo[14.2.2.02,14.05,13.06,10]icos-4-en-18-one with MolForge

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Related Compounds

17-(5-hydroxy-4-oxopentan-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 74833868
(1S,3aS,5aR,6R,9R,10aR,10bR,12aS)-9-hydroxy-3a,6,10a,12a-tetramethyl-1-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-2,3,5,5a,7,9,10,10b,11,12-decahydro-1H-indeno[4,5-i][3]benzoxepine-6-carboxylic acid
CID 102524491
(5R,9S,10R,13S,14S,17R)-17-[4-(3,3-dimethyloxiran-2-yl)-4-oxobutan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 129317107
(5R,9R,10R,13S,14S)-17-[(2S)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 171319629
(E,6S)-2-methyl-4-oxo-6-[(5S,9S,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
CID 125040455
(2R)-2-[(2R)-2-[(3R,5R,9S,10R,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4-methyl-2H-furan-5-one
CID 14101576
(3R,4R,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,10,13,14-tetramethyl-17-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carbaldehyde
CID 15894664
(5R,9S,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 91691424
(3S,5R,9S,10R,13S,14S,17S)-17-[(2S,4S)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162875121
(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,4S)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162875119
(3S,5R,9R,10R,13S,14S,17S)-17-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 10718070
(3S,5R,9R,10R,13S,14S,17S)-17-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 10646877

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,9S,10S,13R,14R)-1,6,10,14-tetramethyl-9-[(2S)-6-methyl-4-oxoheptan-2-yl]-17,20-dioxapentacyclo[14.2.2.02,14.05,13.06,10]icos-4-en-18-one?
The IUPAC name of (1S,2R,6S,9S,10S,13R,14R)-1,6,10,14-tetramethyl-9-[(2S)-6-methyl-4-oxoheptan-2-yl]-17,20-dioxapentacyclo[14.2.2.02,14.05,13.06,10]icos-4-en-18-one (CID 102524488) is (1S,2R,6S,9S,10S,13R,14R)-1,6,10,14-tetramethyl-9-[(2S)-6-methyl-4-oxoheptan-2-yl]-17,20-dioxapentacyclo[14.2.2.02,14.05,13.06,10]icos-4-en-18-one.
What is the SMILES notation for (1S,2R,6S,9S,10S,13R,14R)-1,6,10,14-tetramethyl-9-[(2S)-6-methyl-4-oxoheptan-2-yl]-17,20-dioxapentacyclo[14.2.2.02,14.05,13.06,10]icos-4-en-18-one?
The canonical SMILES for (1S,2R,6S,9S,10S,13R,14R)-1,6,10,14-tetramethyl-9-[(2S)-6-methyl-4-oxoheptan-2-yl]-17,20-dioxapentacyclo[14.2.2.02,14.05,13.06,10]icos-4-en-18-one is CC(C)CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4[C@](C)(CC5OC[C@@]4(C)C(=O)O5)[C@H]3CC[C@@]12C.
What is the InChIKey of (1S,2R,6S,9S,10S,13R,14R)-1,6,10,14-tetramethyl-9-[(2S)-6-methyl-4-oxoheptan-2-yl]-17,20-dioxapentacyclo[14.2.2.02,14.05,13.06,10]icos-4-en-18-one?
The InChIKey is GEHUHFZJYOZGEZ-MMRQOWJCSA-N. The full InChI is InChI=1S/C30H46O4/c1-18(2)14-20(31)15-19(3)21-10-12-30(7)23-8-9-24-27(4,22(23)11-13-29(21,30)6)16-25-33-17-28(24,5)26(32)34-25/h8,18-19,21-22,24-25H,9-17H2,1-7H3/t19-,21-,22-,24+,25?,27+,28+,29-,30+/m0/s1.
What are the key properties of (1S,2R,6S,9S,10S,13R,14R)-1,6,10,14-tetramethyl-9-[(2S)-6-methyl-4-oxoheptan-2-yl]-17,20-dioxapentacyclo[14.2.2.02,14.05,13.06,10]icos-4-en-18-one?
(1S,2R,6S,9S,10S,13R,14R)-1,6,10,14-tetramethyl-9-[(2S)-6-methyl-4-oxoheptan-2-yl]-17,20-dioxapentacyclo[14.2.2.02,14.05,13.06,10]icos-4-en-18-one has a molecular weight of 470.69 g/mol, XLogP of 6.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,9S,10S,13R,14R)-1,6,10,14-tetramethyl-9-[(2S)-6-methyl-4-oxoheptan-2-yl]-17,20-dioxapentacyclo[14.2.2.02,14.05,13.06,10]icos-4-en-18-one is sourced from PubChem (CID 102524488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).