(1R,2R,6R,17S,18R,19R,22S,23R,24R)-18-amino-24-cyclohexyl-19-(hydroxymethyl)-24-methylspiro[25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol

C38H53NO3 — CID 162824636

IUPAC(1R,2R,6R,17S,18R,19R,22S,23R,24R)-18-amino-24-cyclohexyl-19-(hydroxymethyl)-24-methylspiro[25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol
SMILESC[C@]1(C2CCCCC2)O[C@@]23C[C@H]4CC[C@H](CO)[C@@](N)([C@H]2C#CCc2cc(O)ccc2C[C@@H]2C[C@@H]3CC3(CCCC3)C2)[C@H]41
InChIInChI=1S/C38H53NO3/c1-35(29-9-3-2-4-10-29)34-28-12-14-30(24-40)38(34,39)33-11-7-8-26-20-32(41)15-13-27(26)18-25-19-31(37(33,22-28)42-35)23-36(21-25)16-5-6-17-36/h13,15,20,25,28-31,33-34,40-41H,2-6,8-10,12,14,16-19,21-24,39H2,1H3/t25-,28-,30-,31-,33+,34-,35-,37-,38-/m1/s1
InChIKeyHPBHOTJBONENAX-CEIAWGISSA-N
MW571.85 g/mol
LogP6.93
Rot. Bonds2

About (1R,2R,6R,17S,18R,19R,22S,23R,24R)-18-amino-24-cyclohexyl-19-(hydroxymethyl)-24-methylspiro[25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol

(1R,2R,6R,17S,18R,19R,22S,23R,24R)-18-amino-24-cyclohexyl-19-(hydroxymethyl)-24-methylspiro[25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol (PubChem CID 162824636) has the molecular formula C38H53NO3 and a molecular weight of 571.85 g/mol. Its IUPAC name is (1R,2R,6R,17S,18R,19R,22S,23R,24R)-18-amino-24-cyclohexyl-19-(hydroxymethyl)-24-methylspiro[25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol.

Molecular Properties

Compound Name(1R,2R,6R,17S,18R,19R,22S,23R,24R)-18-amino-24-cyclohexyl-19-(hydroxymethyl)-24-methylspiro[25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol
PubChem CID162824636
Molecular FormulaC38H53NO3
Molecular Weight571.85 g/mol
Exact Mass571.40
IUPAC Name(1R,2R,6R,17S,18R,19R,22S,23R,24R)-18-amino-24-cyclohexyl-19-(hydroxymethyl)-24-methylspiro[25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol
SMILESC[C@]1(C2CCCCC2)O[C@@]23C[C@H]4CC[C@H](CO)[C@@](N)([C@H]2C#CCc2cc(O)ccc2C[C@@H]2C[C@@H]3CC3(CCCC3)C2)[C@H]41
InChIInChI=1S/C38H53NO3/c1-35(29-9-3-2-4-10-29)34-28-12-14-30(24-40)38(34,39)33-11-7-8-26-20-32(41)15-13-27(26)18-25-19-31(37(33,22-28)42-35)23-36(21-25)16-5-6-17-36/h13,15,20,25,28-31,33-34,40-41H,2-6,8-10,12,14,16-19,21-24,39H2,1H3/t25-,28-,30-,31-,33+,34-,35-,37-,38-/m1/s1
InChIKeyHPBHOTJBONENAX-CEIAWGISSA-N
XLogP6.93
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.85
LogP ≤ 56.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,6R,17S,18R,19R,22S,23R,24R)-18-amino-24-cyclohexyl-19-(hydroxymethyl)-24-methylspiro[25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol with MolForge

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Related Compounds

1-Amino-27-(hydroxymethyl)-20-methylspiro[19-oxaheptacyclo[18.7.1.113,17.118,24.02,18.06,11.024,28]triaconta-6(11),7,9-trien-3-yne-15,1'-cyclopentane]-8-ol
CID 162824600
(1R,2S,13S,17S,18R,20R,24S,27S,28R)-1-amino-27-(hydroxymethyl)-20-methylspiro[19-oxaheptacyclo[18.7.1.113,17.118,24.02,18.06,11.024,28]triaconta-6(11),7,9-trien-3-yne-15,1'-cyclopentane]-8-ol
CID 162824601
(1R,2R,13R,17S,18R,20R,24S,27S,28R)-1-amino-27-(hydroxymethyl)-20-methylspiro[19-oxaheptacyclo[18.7.1.113,17.118,24.02,18.06,11.024,28]triaconta-6(11),7,9-trien-3-yne-15,1'-cyclopentane]-8-ol
CID 162824602
18-Amino-24-cyclohexyl-19-(hydroxymethyl)-24-methylspiro[25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol
CID 162824635
18-Amino-18-(2-hydroxyethyl)-20,20-dimethyl-4-(3-methylbutyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol
CID 162824661
(1R,2R,4R,6R,17S,18S,19R)-18-amino-18-(2-hydroxyethyl)-20,20-dimethyl-4-(3-methylbutyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol
CID 162824662
(1S,2R,4S,6S,17R,18S,19R)-18-amino-18-(2-hydroxyethyl)-20,20-dimethyl-4-(3-methylbutyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol
CID 162824663
18-Amino-18-(2-hydroxyethyl)-20,20-dimethylspiro[21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol
CID 162825515
(1R,2S,6R,17S,18R,19R)-18-amino-18-(2-hydroxyethyl)-20,20-dimethylspiro[21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol
CID 162825516
(1R,2R,6R,17S,18R,19S)-18-amino-18-(2-hydroxyethyl)-20,20-dimethylspiro[21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol
CID 162825517
26-Amino-26-(2-hydroxyethyl)-25,25-dimethyl-24-oxahexacyclo[20.3.1.03,23.06,11.07,23.013,18]hexacosa-13(18),14,16-trien-20-yn-16-ol
CID 162826246
(1S,3R,6S,7R,11S,22S,23R,26R)-26-amino-26-(2-hydroxyethyl)-25,25-dimethyl-24-oxahexacyclo[20.3.1.03,23.06,11.07,23.013,18]hexacosa-13(18),14,16-trien-20-yn-16-ol
CID 162826247

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,17S,18R,19R,22S,23R,24R)-18-amino-24-cyclohexyl-19-(hydroxymethyl)-24-methylspiro[25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol?
The IUPAC name of (1R,2R,6R,17S,18R,19R,22S,23R,24R)-18-amino-24-cyclohexyl-19-(hydroxymethyl)-24-methylspiro[25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol (CID 162824636) is (1R,2R,6R,17S,18R,19R,22S,23R,24R)-18-amino-24-cyclohexyl-19-(hydroxymethyl)-24-methylspiro[25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol.
What is the SMILES notation for (1R,2R,6R,17S,18R,19R,22S,23R,24R)-18-amino-24-cyclohexyl-19-(hydroxymethyl)-24-methylspiro[25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol?
The canonical SMILES for (1R,2R,6R,17S,18R,19R,22S,23R,24R)-18-amino-24-cyclohexyl-19-(hydroxymethyl)-24-methylspiro[25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol is C[C@]1(C2CCCCC2)O[C@@]23C[C@H]4CC[C@H](CO)[C@@](N)([C@H]2C#CCc2cc(O)ccc2C[C@@H]2C[C@@H]3CC3(CCCC3)C2)[C@H]41.
What is the InChIKey of (1R,2R,6R,17S,18R,19R,22S,23R,24R)-18-amino-24-cyclohexyl-19-(hydroxymethyl)-24-methylspiro[25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol?
The InChIKey is HPBHOTJBONENAX-CEIAWGISSA-N. The full InChI is InChI=1S/C38H53NO3/c1-35(29-9-3-2-4-10-29)34-28-12-14-30(24-40)38(34,39)33-11-7-8-26-20-32(41)15-13-27(26)18-25-19-31(37(33,22-28)42-35)23-36(21-25)16-5-6-17-36/h13,15,20,25,28-31,33-34,40-41H,2-6,8-10,12,14,16-19,21-24,39H2,1H3/t25-,28-,30-,31-,33+,34-,35-,37-,38-/m1/s1.
What are the key properties of (1R,2R,6R,17S,18R,19R,22S,23R,24R)-18-amino-24-cyclohexyl-19-(hydroxymethyl)-24-methylspiro[25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol?
(1R,2R,6R,17S,18R,19R,22S,23R,24R)-18-amino-24-cyclohexyl-19-(hydroxymethyl)-24-methylspiro[25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol has a molecular weight of 571.85 g/mol, XLogP of 6.93, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,17S,18R,19R,22S,23R,24R)-18-amino-24-cyclohexyl-19-(hydroxymethyl)-24-methylspiro[25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol is sourced from PubChem (CID 162824636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).