CID 100937382

C28H38NO3 — CID 100937382

IUPAC—
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C#CC1(C)CCC(C)(C)N1[O]
InChIInChI=1S/C28H38NO3/c1-25(2)14-15-26(3,29(25)31)16-17-28(30)13-11-24-23-8-6-19-18-20(32-5)7-9-21(19)22(23)10-12-27(24,28)4/h7,9,18,22-24,30H,6,8,10-15H2,1-5H3/t22-,23-,24+,26?,27+,28-/m1/s1
InChIKeyMWAIHOZGEFIFMF-YTIMDGDXSA-N
MW436.62 g/mol
LogP5.26
Rot. Bonds1

About CID 100937382

CID 100937382 (PubChem CID 100937382) has the molecular formula C28H38NO3 and a molecular weight of 436.62 g/mol.

Molecular Properties

Compound NameCID 100937382
PubChem CID100937382
Molecular FormulaC28H38NO3
Molecular Weight436.62 g/mol
Exact Mass436.29
IUPAC Name—
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C#CC1(C)CCC(C)(C)N1[O]
InChIInChI=1S/C28H38NO3/c1-25(2)14-15-26(3,29(25)31)16-17-28(30)13-11-24-23-8-6-19-18-20(32-5)7-9-21(19)22(23)10-12-27(24,28)4/h7,9,18,22-24,30H,6,8,10-15H2,1-5H3/t22-,23-,24+,26?,27+,28-/m1/s1
InChIKeyMWAIHOZGEFIFMF-YTIMDGDXSA-N
XLogP5.26
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.62
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(13S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 12598376
methyl 3-[(8R,9S,13S,14S)-17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]prop-2-ynoate
CID 100993843
(8R,9S,13S,14S)-3,17,17-trimethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
CID 15718548
(8S,9S,13S,14S,17R)-17-ethyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 163052602
[(8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 22790936
[(8R,9S,13S,14S,17S)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 13486014
bis[(13S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] but-2-enedioate
CID 91348249
(8R,9S,13S,14S,17R)-3-methoxy-13-methyl-17-[(E)-prop-1-enyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 167581526
(8R,9S,13S,14S,17R)-3-methoxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxetane]
CID 72793484
(8S,9S,13S,14S,17R)-3-methoxy-17-[2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 163072642
13-methyl-17-(2-sulfanylethynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 87074422
(17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl) acetate
CID 3716908

Frequently Asked Questions

What is the IUPAC name of CID 100937382?
The IUPAC name of CID 100937382 (CID 100937382) is not available.
What is the SMILES notation for CID 100937382?
The canonical SMILES for CID 100937382 is COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C#CC1(C)CCC(C)(C)N1[O].
What is the InChIKey of CID 100937382?
The InChIKey is MWAIHOZGEFIFMF-YTIMDGDXSA-N. The full InChI is InChI=1S/C28H38NO3/c1-25(2)14-15-26(3,29(25)31)16-17-28(30)13-11-24-23-8-6-19-18-20(32-5)7-9-21(19)22(23)10-12-27(24,28)4/h7,9,18,22-24,30H,6,8,10-15H2,1-5H3/t22-,23-,24+,26?,27+,28-/m1/s1.
What are the key properties of CID 100937382?
CID 100937382 has a molecular weight of 436.62 g/mol, XLogP of 5.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 100937382 is sourced from PubChem (CID 100937382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).