(7R,9S,10S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-17-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

C28H47N9O3 — CID 71173730

IUPAC(7R,9S,10S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-17-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESCC(C)[C@H]1CC[C@H]2C3C(OCCN=[N+]=[N-])CC4CC(OCCN=[N+]=[N-])CC[C@]4(C)[C@H]3CC(OCCN=[N+]=[N-])[C@]12C
InChIInChI=1S/C28H47N9O3/c1-18(2)21-5-6-22-26-23(17-25(28(21,22)4)40-14-11-34-37-31)27(3)8-7-20(38-12-9-32-35-29)15-19(27)16-24(26)39-13-10-33-36-30/h18-26H,5-17H2,1-4H3/t19?,20?,21-,22+,23+,24?,25?,26?,27+,28-/m1/s1
InChIKeyROWXNNOQYHAGJH-MDBAFRDLSA-N
MW557.74 g/mol
LogP7.61
Rot. Bonds13

About (7R,9S,10S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-17-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

(7R,9S,10S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-17-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 71173730) has the molecular formula C28H47N9O3 and a molecular weight of 557.74 g/mol. Its IUPAC name is (7R,9S,10S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-17-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(7R,9S,10S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-17-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID71173730
Molecular FormulaC28H47N9O3
Molecular Weight557.74 g/mol
Exact Mass557.38
IUPAC Name(7R,9S,10S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-17-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESCC(C)[C@H]1CC[C@H]2C3C(OCCN=[N+]=[N-])CC4CC(OCCN=[N+]=[N-])CC[C@]4(C)[C@H]3CC(OCCN=[N+]=[N-])[C@]12C
InChIInChI=1S/C28H47N9O3/c1-18(2)21-5-6-22-26-23(17-25(28(21,22)4)40-14-11-34-37-31)27(3)8-7-20(38-12-9-32-35-29)15-19(27)16-24(26)39-13-10-33-36-30/h18-26H,5-17H2,1-4H3/t19?,20?,21-,22+,23+,24?,25?,26?,27+,28-/m1/s1
InChIKeyROWXNNOQYHAGJH-MDBAFRDLSA-N
XLogP7.61
TPSA173.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.74
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (7R,9S,10S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-17-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene with MolForge

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Related Compounds

(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-17-[(2S)-hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 158704239
2-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis(2-aminoethoxy)-10,13-dimethyl-17-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanamine
CID 59381596
4-[3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl methanesulfonate
CID 76723539
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-17-[(2R)-5-trityloxypentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 132524711
1-azidobutane;(2S)-2-[(3R,7R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol
CID 90910658
(4R)-N-benzyl-N-methyl-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-amine
CID 91606838
(2S)-2-[(3R,7R,9S,10S,12S,14S)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol
CID 90448127
3-[4-[(3R,7R,9S,10S,12S,13R,14S)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentoxy]propan-1-amine
CID 166858349
(4R)-N,N-dimethyl-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-amine
CID 118332497
[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-[octyl-[4-[(3R,7R,9S,12S,14S)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]amino]methanol
CID 155326718
4-[(3R,7R,9S,10S,12S,13R,14S)-3,7,12-tris(4-aminobutoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol
CID 166858292
2-[5-[2-[2-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethoxy]ethoxy]ethoxy]pentoxy]ethanol
CID 118241388

Frequently Asked Questions

What is the IUPAC name of (7R,9S,10S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-17-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (7R,9S,10S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-17-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (CID 71173730) is (7R,9S,10S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-17-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (7R,9S,10S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-17-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (7R,9S,10S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-17-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is CC(C)[C@H]1CC[C@H]2C3C(OCCN=[N+]=[N-])CC4CC(OCCN=[N+]=[N-])CC[C@]4(C)[C@H]3CC(OCCN=[N+]=[N-])[C@]12C.
What is the InChIKey of (7R,9S,10S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-17-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is ROWXNNOQYHAGJH-MDBAFRDLSA-N. The full InChI is InChI=1S/C28H47N9O3/c1-18(2)21-5-6-22-26-23(17-25(28(21,22)4)40-14-11-34-37-31)27(3)8-7-20(38-12-9-32-35-29)15-19(27)16-24(26)39-13-10-33-36-30/h18-26H,5-17H2,1-4H3/t19?,20?,21-,22+,23+,24?,25?,26?,27+,28-/m1/s1.
What are the key properties of (7R,9S,10S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-17-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
(7R,9S,10S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-17-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 557.74 g/mol, XLogP of 7.61, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,9S,10S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-17-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 71173730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).