(3S,8R,9S,10S,13S,14S,17Z)-17-ethylidene-N,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-amine

C22H37N — CID 134146816

IUPAC(3S,8R,9S,10S,13S,14S,17Z)-17-ethylidene-N,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-amine
SMILESC/C=C1/CC[C@H]2[C@@H]3CCC4C[C@@H](NC)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C22H37N/c1-5-15-7-9-19-18-8-6-16-14-17(23-4)10-12-22(16,3)20(18)11-13-21(15,19)2/h5,16-20,23H,6-14H2,1-4H3/b15-5-/t16?,17-,18-,19-,20-,21+,22-/m0/s1
InChIKeyOENRQRUJVHZOCP-UJGRBODVSA-N
MW315.54 g/mol
LogP5.56
Rot. Bonds1

About (3S,8R,9S,10S,13S,14S,17Z)-17-ethylidene-N,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-amine

(3S,8R,9S,10S,13S,14S,17Z)-17-ethylidene-N,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-amine (PubChem CID 134146816) has the molecular formula C22H37N and a molecular weight of 315.54 g/mol. Its IUPAC name is (3S,8R,9S,10S,13S,14S,17Z)-17-ethylidene-N,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-amine.

Molecular Properties

Compound Name(3S,8R,9S,10S,13S,14S,17Z)-17-ethylidene-N,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-amine
PubChem CID134146816
Molecular FormulaC22H37N
Molecular Weight315.54 g/mol
Exact Mass315.29
IUPAC Name(3S,8R,9S,10S,13S,14S,17Z)-17-ethylidene-N,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-amine
SMILESC/C=C1/CC[C@H]2[C@@H]3CCC4C[C@@H](NC)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C22H37N/c1-5-15-7-9-19-18-8-6-16-14-17(23-4)10-12-22(16,3)20(18)11-13-21(15,19)2/h5,16-20,23H,6-14H2,1-4H3/b15-5-/t16?,17-,18-,19-,20-,21+,22-/m0/s1
InChIKeyOENRQRUJVHZOCP-UJGRBODVSA-N
XLogP5.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.54
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3S,8R,9S,10S,13S,14S,17Z)-17-ethylidene-N,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10S,13S,14S,17Z)-17-ethylidene-N,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-amine?
The IUPAC name of (3S,8R,9S,10S,13S,14S,17Z)-17-ethylidene-N,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-amine (CID 134146816) is (3S,8R,9S,10S,13S,14S,17Z)-17-ethylidene-N,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-amine.
What is the SMILES notation for (3S,8R,9S,10S,13S,14S,17Z)-17-ethylidene-N,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-amine?
The canonical SMILES for (3S,8R,9S,10S,13S,14S,17Z)-17-ethylidene-N,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-amine is C/C=C1/CC[C@H]2[C@@H]3CCC4C[C@@H](NC)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,8R,9S,10S,13S,14S,17Z)-17-ethylidene-N,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-amine?
The InChIKey is OENRQRUJVHZOCP-UJGRBODVSA-N. The full InChI is InChI=1S/C22H37N/c1-5-15-7-9-19-18-8-6-16-14-17(23-4)10-12-22(16,3)20(18)11-13-21(15,19)2/h5,16-20,23H,6-14H2,1-4H3/b15-5-/t16?,17-,18-,19-,20-,21+,22-/m0/s1.
What are the key properties of (3S,8R,9S,10S,13S,14S,17Z)-17-ethylidene-N,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-amine?
(3S,8R,9S,10S,13S,14S,17Z)-17-ethylidene-N,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-amine has a molecular weight of 315.54 g/mol, XLogP of 5.56, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10S,13S,14S,17Z)-17-ethylidene-N,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-amine is sourced from PubChem (CID 134146816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).