(8R,9S,13S,14S)-3-methoxy-13-methyl-2-[(3,3,10,10-tetramethyl-1,2,5,8-dithiadiazecan-5-yl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C30H46N2O2S2 — CID 3036006

IUPAC(8R,9S,13S,14S)-3-methoxy-13-methyl-2-[(3,3,10,10-tetramethyl-1,2,5,8-dithiadiazecan-5-yl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCOc1cc2c(cc1CN1CCNCC(C)(C)SSC(C)(C)C1)[C@H]1CC[C@]3(C)C(=O)CC[C@H]3[C@@H]1CC2
InChIInChI=1S/C30H46N2O2S2/c1-28(2)18-31-13-14-32(19-29(3,4)36-35-28)17-21-15-24-20(16-26(21)34-6)7-8-23-22(24)11-12-30(5)25(23)9-10-27(30)33/h15-16,22-23,25,31H,7-14,17-19H2,1-6H3/t22-,23+,25-,30-/m0/s1
InChIKeyQOTNZNBKAAJYRC-TXUMSWNFSA-N
MW530.84 g/mol
LogP6.46
Rot. Bonds3

About (8R,9S,13S,14S)-3-methoxy-13-methyl-2-[(3,3,10,10-tetramethyl-1,2,5,8-dithiadiazecan-5-yl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8R,9S,13S,14S)-3-methoxy-13-methyl-2-[(3,3,10,10-tetramethyl-1,2,5,8-dithiadiazecan-5-yl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 3036006) has the molecular formula C30H46N2O2S2 and a molecular weight of 530.84 g/mol. Its IUPAC name is (8R,9S,13S,14S)-3-methoxy-13-methyl-2-[(3,3,10,10-tetramethyl-1,2,5,8-dithiadiazecan-5-yl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,13S,14S)-3-methoxy-13-methyl-2-[(3,3,10,10-tetramethyl-1,2,5,8-dithiadiazecan-5-yl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID3036006
Molecular FormulaC30H46N2O2S2
Molecular Weight530.84 g/mol
Exact Mass530.30
IUPAC Name(8R,9S,13S,14S)-3-methoxy-13-methyl-2-[(3,3,10,10-tetramethyl-1,2,5,8-dithiadiazecan-5-yl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCOc1cc2c(cc1CN1CCNCC(C)(C)SSC(C)(C)C1)[C@H]1CC[C@]3(C)C(=O)CC[C@H]3[C@@H]1CC2
InChIInChI=1S/C30H46N2O2S2/c1-28(2)18-31-13-14-32(19-29(3,4)36-35-28)17-21-15-24-20(16-26(21)34-6)7-8-23-22(24)11-12-30(5)25(23)9-10-27(30)33/h15-16,22-23,25,31H,7-14,17-19H2,1-6H3/t22-,23+,25-,30-/m0/s1
InChIKeyQOTNZNBKAAJYRC-TXUMSWNFSA-N
XLogP6.46
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.84
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (8R,9S,13S,14S)-3-methoxy-13-methyl-2-[(3,3,10,10-tetramethyl-1,2,5,8-dithiadiazecan-5-yl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(8S,9R,13S,14S)-3-methoxy-2,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 124837092
(8R,9S,13S,14S)-3-methoxy-13-methyl-2-(3-oxopentyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 90937716
(8R,9S,14S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 138394878
(8R,9S,13S,14S)-2-hydroxy-13-methyl-3-(trideuteriomethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 169441591
3-[(13S)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-2-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 91352331
(13S,17S)-2-ethyl-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol;(13S)-2-ethyl-3-(methoxymethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 158125031
2-ethylsulfanyl-13-methyl-3-sulfanylperoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 142116576
[(8R,9S,13S,14S)-2-iodo-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] nitrite
CID 54229094
(8R,9S,13S,14S)-13-methyl-2,3-bis(trimethylsilyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 22809806
(8R,9S,13S,14S)-3-(2-methoxyethoxy)-13-methyl-2-nitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 22983876
(8R,9S,13S,14S)-2-(5-bromopentyl)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 54423622
(1S,13R,14S,18R)-6-(4-methoxyphenyl)-18-methyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2(10),3,5,8-tetraen-17-one
CID 177462157

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-3-methoxy-13-methyl-2-[(3,3,10,10-tetramethyl-1,2,5,8-dithiadiazecan-5-yl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,13S,14S)-3-methoxy-13-methyl-2-[(3,3,10,10-tetramethyl-1,2,5,8-dithiadiazecan-5-yl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 3036006) is (8R,9S,13S,14S)-3-methoxy-13-methyl-2-[(3,3,10,10-tetramethyl-1,2,5,8-dithiadiazecan-5-yl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,13S,14S)-3-methoxy-13-methyl-2-[(3,3,10,10-tetramethyl-1,2,5,8-dithiadiazecan-5-yl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,13S,14S)-3-methoxy-13-methyl-2-[(3,3,10,10-tetramethyl-1,2,5,8-dithiadiazecan-5-yl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is COc1cc2c(cc1CN1CCNCC(C)(C)SSC(C)(C)C1)[C@H]1CC[C@]3(C)C(=O)CC[C@H]3[C@@H]1CC2.
What is the InChIKey of (8R,9S,13S,14S)-3-methoxy-13-methyl-2-[(3,3,10,10-tetramethyl-1,2,5,8-dithiadiazecan-5-yl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is QOTNZNBKAAJYRC-TXUMSWNFSA-N. The full InChI is InChI=1S/C30H46N2O2S2/c1-28(2)18-31-13-14-32(19-29(3,4)36-35-28)17-21-15-24-20(16-26(21)34-6)7-8-23-22(24)11-12-30(5)25(23)9-10-27(30)33/h15-16,22-23,25,31H,7-14,17-19H2,1-6H3/t22-,23+,25-,30-/m0/s1.
What are the key properties of (8R,9S,13S,14S)-3-methoxy-13-methyl-2-[(3,3,10,10-tetramethyl-1,2,5,8-dithiadiazecan-5-yl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(8R,9S,13S,14S)-3-methoxy-13-methyl-2-[(3,3,10,10-tetramethyl-1,2,5,8-dithiadiazecan-5-yl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 530.84 g/mol, XLogP of 6.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-3-methoxy-13-methyl-2-[(3,3,10,10-tetramethyl-1,2,5,8-dithiadiazecan-5-yl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 3036006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).