(1R,4bR,7R,8S,10aS)-8-(1H-indol-3-ylmethyl)-1,4b,7,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-one

C28H39NO — CID 163031641

IUPAC(1R,4bR,7R,8S,10aS)-8-(1H-indol-3-ylmethyl)-1,4b,7,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-one
SMILESC[C@@H]1CC[C@@]2(C)C3CCC(=O)[C@H](C)[C@@]3(C)CCC2[C@@]1(C)Cc1c[nH]c2ccccc12
InChIInChI=1S/C28H39NO/c1-18-12-14-27(4)24-11-10-23(30)19(2)26(24,3)15-13-25(27)28(18,5)16-20-17-29-22-9-7-6-8-21(20)22/h6-9,17-19,24-25,29H,10-16H2,1-5H3/t18-,19+,24?,25?,26-,27+,28+/m1/s1
InChIKeyZEETTZHRLKVSNU-VRSSECOSSA-N
MW405.63 g/mol
LogP7.18
Rot. Bonds2

About (1R,4bR,7R,8S,10aS)-8-(1H-indol-3-ylmethyl)-1,4b,7,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-one

(1R,4bR,7R,8S,10aS)-8-(1H-indol-3-ylmethyl)-1,4b,7,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-one (PubChem CID 163031641) has the molecular formula C28H39NO and a molecular weight of 405.63 g/mol. Its IUPAC name is (1R,4bR,7R,8S,10aS)-8-(1H-indol-3-ylmethyl)-1,4b,7,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-one.

Molecular Properties

Compound Name(1R,4bR,7R,8S,10aS)-8-(1H-indol-3-ylmethyl)-1,4b,7,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-one
PubChem CID163031641
Molecular FormulaC28H39NO
Molecular Weight405.63 g/mol
Exact Mass405.30
IUPAC Name(1R,4bR,7R,8S,10aS)-8-(1H-indol-3-ylmethyl)-1,4b,7,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-one
SMILESC[C@@H]1CC[C@@]2(C)C3CCC(=O)[C@H](C)[C@@]3(C)CCC2[C@@]1(C)Cc1c[nH]c2ccccc12
InChIInChI=1S/C28H39NO/c1-18-12-14-27(4)24-11-10-23(30)19(2)26(24,3)15-13-25(27)28(18,5)16-20-17-29-22-9-7-6-8-21(20)22/h6-9,17-19,24-25,29H,10-16H2,1-5H3/t18-,19+,24?,25?,26-,27+,28+/m1/s1
InChIKeyZEETTZHRLKVSNU-VRSSECOSSA-N
XLogP7.18
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.63
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1R,4bR,7R,8S,10aS)-8-(1H-indol-3-ylmethyl)-1,4b,7,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-one with MolForge

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Related Compounds

(1R,4bR,7R,8S,10aS)-8-[(6-hydroxy-1H-indol-3-yl)methyl]-1,4b,7,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-one
CID 163025970
3-[(1S,2R,3R)-2-(1H-indol-3-ylmethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propan-1-ol
CID 46831720
2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-6-[2-(1H-indol-3-yl)ethylamino]cyclohexa-2,5-diene-1,4-dione
CID 11431364
[5-(1H-indol-3-ylmethyl)-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate
CID 14137873
3-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-1H-indole
CID 57218334
3-ethyl-1H-indole;methanamine
CID 142222050
(3S)-3-(1H-indol-3-ylmethyl)-3-methyl-1-naphthalen-1-yl-1,4-diazepane-2,5-dione
CID 69364661
9-[2-(1H-indol-3-yl)ethyl]-2,5-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 20537385
1-(1H-indol-3-ylmethyl)-4-methylpiperidine-4-carboxylic acid
CID 65065153
[1-(1H-indol-3-ylmethylamino)-4-methylcyclohexyl]methanol
CID 62553319
3-[(5-ethyl-2-methylpiperidin-1-yl)methyl]-1H-indole
CID 24839561
N-(1H-indol-3-ylmethyl)-2,2-dimethylcyclopropan-1-amine
CID 61221927

Frequently Asked Questions

What is the IUPAC name of (1R,4bR,7R,8S,10aS)-8-(1H-indol-3-ylmethyl)-1,4b,7,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-one?
The IUPAC name of (1R,4bR,7R,8S,10aS)-8-(1H-indol-3-ylmethyl)-1,4b,7,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-one (CID 163031641) is (1R,4bR,7R,8S,10aS)-8-(1H-indol-3-ylmethyl)-1,4b,7,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-one.
What is the SMILES notation for (1R,4bR,7R,8S,10aS)-8-(1H-indol-3-ylmethyl)-1,4b,7,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-one?
The canonical SMILES for (1R,4bR,7R,8S,10aS)-8-(1H-indol-3-ylmethyl)-1,4b,7,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-one is C[C@@H]1CC[C@@]2(C)C3CCC(=O)[C@H](C)[C@@]3(C)CCC2[C@@]1(C)Cc1c[nH]c2ccccc12.
What is the InChIKey of (1R,4bR,7R,8S,10aS)-8-(1H-indol-3-ylmethyl)-1,4b,7,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-one?
The InChIKey is ZEETTZHRLKVSNU-VRSSECOSSA-N. The full InChI is InChI=1S/C28H39NO/c1-18-12-14-27(4)24-11-10-23(30)19(2)26(24,3)15-13-25(27)28(18,5)16-20-17-29-22-9-7-6-8-21(20)22/h6-9,17-19,24-25,29H,10-16H2,1-5H3/t18-,19+,24?,25?,26-,27+,28+/m1/s1.
What are the key properties of (1R,4bR,7R,8S,10aS)-8-(1H-indol-3-ylmethyl)-1,4b,7,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-one?
(1R,4bR,7R,8S,10aS)-8-(1H-indol-3-ylmethyl)-1,4b,7,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-one has a molecular weight of 405.63 g/mol, XLogP of 7.18, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4bR,7R,8S,10aS)-8-(1H-indol-3-ylmethyl)-1,4b,7,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-one is sourced from PubChem (CID 163031641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).