N-[(2S,3R,6S,11R,12S,15R)-11,15-dimethyl-18,21,22,25-tetraoxahexacyclo[15.4.4.01,17.02,15.03,12.06,11]pentacosan-5-ylidene]hydroxylamine

C23H35NO5 — CID 154090792

IUPACN-[(2S,3R,6S,11R,12S,15R)-11,15-dimethyl-18,21,22,25-tetraoxahexacyclo[15.4.4.01,17.02,15.03,12.06,11]pentacosan-5-ylidene]hydroxylamine
SMILESC[C@]12CC[C@H]3[C@@H](CC(=NO)[C@H]4CCCC[C@@]43C)[C@@H]1C13OCCOC1(C2)OCCO3
InChIInChI=1S/C23H35NO5/c1-20-8-6-16-15(13-18(24-25)17-5-3-4-7-21(16,17)2)19(20)23-22(14-20,26-9-11-28-23)27-10-12-29-23/h15-17,19,25H,3-14H2,1-2H3/t15-,16+,17-,19+,20-,21-,22?,23?/m1/s1
InChIKeyHQFWAHKCBIGHQZ-OHOAVPJRSA-N
MW405.54 g/mol
LogP3.96
Rot. Bonds

About N-[(2S,3R,6S,11R,12S,15R)-11,15-dimethyl-18,21,22,25-tetraoxahexacyclo[15.4.4.01,17.02,15.03,12.06,11]pentacosan-5-ylidene]hydroxylamine

N-[(2S,3R,6S,11R,12S,15R)-11,15-dimethyl-18,21,22,25-tetraoxahexacyclo[15.4.4.01,17.02,15.03,12.06,11]pentacosan-5-ylidene]hydroxylamine (PubChem CID 154090792) has the molecular formula C23H35NO5 and a molecular weight of 405.54 g/mol. Its IUPAC name is N-[(2S,3R,6S,11R,12S,15R)-11,15-dimethyl-18,21,22,25-tetraoxahexacyclo[15.4.4.01,17.02,15.03,12.06,11]pentacosan-5-ylidene]hydroxylamine.

Molecular Properties

Compound NameN-[(2S,3R,6S,11R,12S,15R)-11,15-dimethyl-18,21,22,25-tetraoxahexacyclo[15.4.4.01,17.02,15.03,12.06,11]pentacosan-5-ylidene]hydroxylamine
PubChem CID154090792
Molecular FormulaC23H35NO5
Molecular Weight405.54 g/mol
Exact Mass405.25
IUPAC NameN-[(2S,3R,6S,11R,12S,15R)-11,15-dimethyl-18,21,22,25-tetraoxahexacyclo[15.4.4.01,17.02,15.03,12.06,11]pentacosan-5-ylidene]hydroxylamine
SMILESC[C@]12CC[C@H]3[C@@H](CC(=NO)[C@H]4CCCC[C@@]43C)[C@@H]1C13OCCOC1(C2)OCCO3
InChIInChI=1S/C23H35NO5/c1-20-8-6-16-15(13-18(24-25)17-5-3-4-7-21(16,17)2)19(20)23-22(14-20,26-9-11-28-23)27-10-12-29-23/h15-17,19,25H,3-14H2,1-2H3/t15-,16+,17-,19+,20-,21-,22?,23?/m1/s1
InChIKeyHQFWAHKCBIGHQZ-OHOAVPJRSA-N
XLogP3.96
TPSA69.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(NZ)-N-[(5S,8S,9S,10R,13S,14S)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-ylidene]hydroxylamine
CID 20845286
(6E,8R,9S,10R,13S,14S)-6-hydroxyimino-13-(hydroxymethyl)-10-methyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 141192349
N-[(5R,8S,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-ylidene]hydroxylamine
CID 154432097
(5S,8R,9S,10S,13R,14R)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]
CID 11867840
(5S,8S,9S,10S,13R,14R)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 125028459
(14S,15R)-10,13,15-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-ol
CID 23738055
(5R,8R,9S,10S,13S,14S)-15-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one
CID 154182860
(2R)-1-[[(8S,9S,10S,13S,14S)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxypropan-2-amine;(6Z,8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;hydrochloride
CID 86651488
CID 87200823
CID 87200823
2,2,2-trifluoro-N-[2-[[(3S,6E,8S,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]sulfanyl]ethyl]acetamide
CID 141192400
(5R,8R,9S,10S,13R,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthrene-15,15-diol
CID 154084335
[(5S,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 125028130

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,6S,11R,12S,15R)-11,15-dimethyl-18,21,22,25-tetraoxahexacyclo[15.4.4.01,17.02,15.03,12.06,11]pentacosan-5-ylidene]hydroxylamine?
The IUPAC name of N-[(2S,3R,6S,11R,12S,15R)-11,15-dimethyl-18,21,22,25-tetraoxahexacyclo[15.4.4.01,17.02,15.03,12.06,11]pentacosan-5-ylidene]hydroxylamine (CID 154090792) is N-[(2S,3R,6S,11R,12S,15R)-11,15-dimethyl-18,21,22,25-tetraoxahexacyclo[15.4.4.01,17.02,15.03,12.06,11]pentacosan-5-ylidene]hydroxylamine.
What is the SMILES notation for N-[(2S,3R,6S,11R,12S,15R)-11,15-dimethyl-18,21,22,25-tetraoxahexacyclo[15.4.4.01,17.02,15.03,12.06,11]pentacosan-5-ylidene]hydroxylamine?
The canonical SMILES for N-[(2S,3R,6S,11R,12S,15R)-11,15-dimethyl-18,21,22,25-tetraoxahexacyclo[15.4.4.01,17.02,15.03,12.06,11]pentacosan-5-ylidene]hydroxylamine is C[C@]12CC[C@H]3[C@@H](CC(=NO)[C@H]4CCCC[C@@]43C)[C@@H]1C13OCCOC1(C2)OCCO3.
What is the InChIKey of N-[(2S,3R,6S,11R,12S,15R)-11,15-dimethyl-18,21,22,25-tetraoxahexacyclo[15.4.4.01,17.02,15.03,12.06,11]pentacosan-5-ylidene]hydroxylamine?
The InChIKey is HQFWAHKCBIGHQZ-OHOAVPJRSA-N. The full InChI is InChI=1S/C23H35NO5/c1-20-8-6-16-15(13-18(24-25)17-5-3-4-7-21(16,17)2)19(20)23-22(14-20,26-9-11-28-23)27-10-12-29-23/h15-17,19,25H,3-14H2,1-2H3/t15-,16+,17-,19+,20-,21-,22?,23?/m1/s1.
What are the key properties of N-[(2S,3R,6S,11R,12S,15R)-11,15-dimethyl-18,21,22,25-tetraoxahexacyclo[15.4.4.01,17.02,15.03,12.06,11]pentacosan-5-ylidene]hydroxylamine?
N-[(2S,3R,6S,11R,12S,15R)-11,15-dimethyl-18,21,22,25-tetraoxahexacyclo[15.4.4.01,17.02,15.03,12.06,11]pentacosan-5-ylidene]hydroxylamine has a molecular weight of 405.54 g/mol, XLogP of 3.96, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,6S,11R,12S,15R)-11,15-dimethyl-18,21,22,25-tetraoxahexacyclo[15.4.4.01,17.02,15.03,12.06,11]pentacosan-5-ylidene]hydroxylamine is sourced from PubChem (CID 154090792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).