N-[(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-methylboronamidic acid

C20H34BNO2 — CID 59821427

IUPACN-[(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-methylboronamidic acid
SMILESCB(O)NC1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C20H34BNO2/c1-19-10-8-14(23)12-13(19)4-5-15-16-6-7-18(22-21(3)24)20(16,2)11-9-17(15)19/h4,14-18,22-24H,5-12H2,1-3H3/t14-,15?,16?,17?,18?,19-,20-/m0/s1
InChIKeyLMCHSKNWNUEMPL-PFSDFEBHSA-N
MW331.31 g/mol
LogP3.38
Rot. Bonds2

About N-[(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-methylboronamidic acid

N-[(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-methylboronamidic acid (PubChem CID 59821427) has the molecular formula C20H34BNO2 and a molecular weight of 331.31 g/mol. Its IUPAC name is N-[(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-methylboronamidic acid.

Molecular Properties

Compound NameN-[(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-methylboronamidic acid
PubChem CID59821427
Molecular FormulaC20H34BNO2
Molecular Weight331.31 g/mol
Exact Mass331.27
IUPAC NameN-[(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-methylboronamidic acid
SMILESCB(O)NC1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C20H34BNO2/c1-19-10-8-14(23)12-13(19)4-5-15-16-6-7-18(22-21(3)24)20(16,2)11-9-17(15)19/h4,14-18,22-24H,5-12H2,1-3H3/t14-,15?,16?,17?,18?,19-,20-/m0/s1
InChIKeyLMCHSKNWNUEMPL-PFSDFEBHSA-N
XLogP3.38
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.31
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,8R,9S,10R,13S,14S,17S)-17-(hydroxyamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 87650155
17-(cyclopropylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 23288048
(3R,8R,9S,10R,13S,14S,17R)-17-(ethylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 99575733
(3S,8R,9S,10R,13S,14S,17R)-17-(ethylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 99575731
[(8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]urea
CID 154119324
(10R,13S)-17-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 17369985
(3S,8S,9R,10R,13S,14R,17R)-17-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 7235978
(3R,8R,9S,10R,13R,14R,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 968809
(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 163018791
(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 11872753
(3S,10R,13S,17S)-17-bromo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134934576
(3S,10R,13S,17S)-17-chloro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134934003

Frequently Asked Questions

What is the IUPAC name of N-[(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-methylboronamidic acid?
The IUPAC name of N-[(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-methylboronamidic acid (CID 59821427) is N-[(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-methylboronamidic acid.
What is the SMILES notation for N-[(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-methylboronamidic acid?
The canonical SMILES for N-[(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-methylboronamidic acid is CB(O)NC1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C.
What is the InChIKey of N-[(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-methylboronamidic acid?
The InChIKey is LMCHSKNWNUEMPL-PFSDFEBHSA-N. The full InChI is InChI=1S/C20H34BNO2/c1-19-10-8-14(23)12-13(19)4-5-15-16-6-7-18(22-21(3)24)20(16,2)11-9-17(15)19/h4,14-18,22-24H,5-12H2,1-3H3/t14-,15?,16?,17?,18?,19-,20-/m0/s1.
What are the key properties of N-[(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-methylboronamidic acid?
N-[(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-methylboronamidic acid has a molecular weight of 331.31 g/mol, XLogP of 3.38, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-methylboronamidic acid is sourced from PubChem (CID 59821427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).