(3S,8S,10S,13S,17R)-8,17-diamino-10,13-dimethyl-17-[(2S)-2-nitrosooctan-2-yl]-2,3,4,5,6,7,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C27H49N3O2 — CID 121382604

IUPAC(3S,8S,10S,13S,17R)-8,17-diamino-10,13-dimethyl-17-[(2S)-2-nitrosooctan-2-yl]-2,3,4,5,6,7,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCCCCCC[C@](C)(N=O)[C@@]1(N)CCC2[C@]3(N)CCC4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C27H49N3O2/c1-5-6-7-8-13-25(4,30-32)27(29)17-12-22-24(27,3)15-11-21-23(2)14-10-20(31)18-19(23)9-16-26(21,22)28/h19-22,31H,5-18,28-29H2,1-4H3/t19?,20-,21?,22?,23-,24-,25-,26-,27+/m0/s1
InChIKeyQAQIVCLWPQZZII-DTUVMJIISA-N
MW447.71 g/mol
LogP5.66
Rot. Bonds7

About (3S,8S,10S,13S,17R)-8,17-diamino-10,13-dimethyl-17-[(2S)-2-nitrosooctan-2-yl]-2,3,4,5,6,7,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,8S,10S,13S,17R)-8,17-diamino-10,13-dimethyl-17-[(2S)-2-nitrosooctan-2-yl]-2,3,4,5,6,7,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 121382604) has the molecular formula C27H49N3O2 and a molecular weight of 447.71 g/mol. Its IUPAC name is (3S,8S,10S,13S,17R)-8,17-diamino-10,13-dimethyl-17-[(2S)-2-nitrosooctan-2-yl]-2,3,4,5,6,7,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,8S,10S,13S,17R)-8,17-diamino-10,13-dimethyl-17-[(2S)-2-nitrosooctan-2-yl]-2,3,4,5,6,7,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID121382604
Molecular FormulaC27H49N3O2
Molecular Weight447.71 g/mol
Exact Mass447.38
IUPAC Name(3S,8S,10S,13S,17R)-8,17-diamino-10,13-dimethyl-17-[(2S)-2-nitrosooctan-2-yl]-2,3,4,5,6,7,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCCCCCC[C@](C)(N=O)[C@@]1(N)CCC2[C@]3(N)CCC4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C27H49N3O2/c1-5-6-7-8-13-25(4,30-32)27(29)17-12-22-24(27,3)15-11-21-23(2)14-10-20(31)18-19(23)9-16-26(21,22)28/h19-22,31H,5-18,28-29H2,1-4H3/t19?,20-,21?,22?,23-,24-,25-,26-,27+/m0/s1
InChIKeyQAQIVCLWPQZZII-DTUVMJIISA-N
XLogP5.66
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.71
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,8S,10S,13S,17R)-8,17-diamino-10,13-dimethyl-17-[(2S)-2-nitrosooctan-2-yl]-2,3,4,5,6,7,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8S,10S,13S,17R)-8,17-diamino-10,13-dimethyl-17-[(2S)-2-nitrosooctan-2-yl]-2,3,4,5,6,7,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,8S,10S,13S,17R)-8,17-diamino-10,13-dimethyl-17-[(2S)-2-nitrosooctan-2-yl]-2,3,4,5,6,7,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 121382604) is (3S,8S,10S,13S,17R)-8,17-diamino-10,13-dimethyl-17-[(2S)-2-nitrosooctan-2-yl]-2,3,4,5,6,7,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,8S,10S,13S,17R)-8,17-diamino-10,13-dimethyl-17-[(2S)-2-nitrosooctan-2-yl]-2,3,4,5,6,7,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,8S,10S,13S,17R)-8,17-diamino-10,13-dimethyl-17-[(2S)-2-nitrosooctan-2-yl]-2,3,4,5,6,7,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CCCCCC[C@](C)(N=O)[C@@]1(N)CCC2[C@]3(N)CCC4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (3S,8S,10S,13S,17R)-8,17-diamino-10,13-dimethyl-17-[(2S)-2-nitrosooctan-2-yl]-2,3,4,5,6,7,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is QAQIVCLWPQZZII-DTUVMJIISA-N. The full InChI is InChI=1S/C27H49N3O2/c1-5-6-7-8-13-25(4,30-32)27(29)17-12-22-24(27,3)15-11-21-23(2)14-10-20(31)18-19(23)9-16-26(21,22)28/h19-22,31H,5-18,28-29H2,1-4H3/t19?,20-,21?,22?,23-,24-,25-,26-,27+/m0/s1.
What are the key properties of (3S,8S,10S,13S,17R)-8,17-diamino-10,13-dimethyl-17-[(2S)-2-nitrosooctan-2-yl]-2,3,4,5,6,7,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,8S,10S,13S,17R)-8,17-diamino-10,13-dimethyl-17-[(2S)-2-nitrosooctan-2-yl]-2,3,4,5,6,7,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 447.71 g/mol, XLogP of 5.66, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,10S,13S,17R)-8,17-diamino-10,13-dimethyl-17-[(2S)-2-nitrosooctan-2-yl]-2,3,4,5,6,7,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 121382604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).