10-(hydroxymethyl)-13-methyl-3-(pyrrolidin-3-yloxyamino)-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

C23H36N2O3 — CID 123436356

IUPAC10-(hydroxymethyl)-13-methyl-3-(pyrrolidin-3-yloxyamino)-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESCC12CCC3C(CCC4C=C(NOC5CCNC5)CCC43CO)C1CCC2=O
InChIInChI=1S/C23H36N2O3/c1-22-9-7-20-18(19(22)4-5-21(22)27)3-2-15-12-16(6-10-23(15,20)14-26)25-28-17-8-11-24-13-17/h12,15,17-20,24-26H,2-11,13-14H2,1H3
InChIKeyMFOOHEXXOJYHDS-UHFFFAOYSA-N
MW388.55 g/mol
LogP2.95
Rot. Bonds4

About 10-(hydroxymethyl)-13-methyl-3-(pyrrolidin-3-yloxyamino)-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

10-(hydroxymethyl)-13-methyl-3-(pyrrolidin-3-yloxyamino)-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 123436356) has the molecular formula C23H36N2O3 and a molecular weight of 388.55 g/mol. Its IUPAC name is 10-(hydroxymethyl)-13-methyl-3-(pyrrolidin-3-yloxyamino)-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name10-(hydroxymethyl)-13-methyl-3-(pyrrolidin-3-yloxyamino)-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
PubChem CID123436356
Molecular FormulaC23H36N2O3
Molecular Weight388.55 g/mol
Exact Mass388.27
IUPAC Name10-(hydroxymethyl)-13-methyl-3-(pyrrolidin-3-yloxyamino)-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESCC12CCC3C(CCC4C=C(NOC5CCNC5)CCC43CO)C1CCC2=O
InChIInChI=1S/C23H36N2O3/c1-22-9-7-20-18(19(22)4-5-21(22)27)3-2-15-12-16(6-10-23(15,20)14-26)25-28-17-8-11-24-13-17/h12,15,17-20,24-26H,2-11,13-14H2,1H3
InChIKeyMFOOHEXXOJYHDS-UHFFFAOYSA-N
XLogP2.95
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-(hydroxymethyl)-13-methyl-3-(pyrrolidin-3-yloxyamino)-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of 10-(hydroxymethyl)-13-methyl-3-(pyrrolidin-3-yloxyamino)-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (CID 123436356) is 10-(hydroxymethyl)-13-methyl-3-(pyrrolidin-3-yloxyamino)-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for 10-(hydroxymethyl)-13-methyl-3-(pyrrolidin-3-yloxyamino)-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for 10-(hydroxymethyl)-13-methyl-3-(pyrrolidin-3-yloxyamino)-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is CC12CCC3C(CCC4C=C(NOC5CCNC5)CCC43CO)C1CCC2=O.
What is the InChIKey of 10-(hydroxymethyl)-13-methyl-3-(pyrrolidin-3-yloxyamino)-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is MFOOHEXXOJYHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O3/c1-22-9-7-20-18(19(22)4-5-21(22)27)3-2-15-12-16(6-10-23(15,20)14-26)25-28-17-8-11-24-13-17/h12,15,17-20,24-26H,2-11,13-14H2,1H3.
What are the key properties of 10-(hydroxymethyl)-13-methyl-3-(pyrrolidin-3-yloxyamino)-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
10-(hydroxymethyl)-13-methyl-3-(pyrrolidin-3-yloxyamino)-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 388.55 g/mol, XLogP of 2.95, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(hydroxymethyl)-13-methyl-3-(pyrrolidin-3-yloxyamino)-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 123436356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).