(1S,2S,20R,28R)-29-(cyclopropylmethyl)-21-oxa-18,29-diazanonacyclo[20.9.1.01,20.02,28.04,19.05,17.08,16.010,15.026,32]dotriaconta-4(19),5(17),6,8(16),10,12,14,22,24,26(32)-decaene-2,23-diol

C33H30N2O3 — CID 54053712

IUPAC(1S,2S,20R,28R)-29-(cyclopropylmethyl)-21-oxa-18,29-diazanonacyclo[20.9.1.01,20.02,28.04,19.05,17.08,16.010,15.026,32]dotriaconta-4(19),5(17),6,8(16),10,12,14,22,24,26(32)-decaene-2,23-diol
SMILESOc1ccc2c3c1O[C@H]1c4[nH]c5c6c(ccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)Cc1ccccc1-6
InChIInChI=1S/C33H30N2O3/c36-24-10-8-20-14-25-33(37)15-23-22-9-7-19-13-18-3-1-2-4-21(18)26(19)28(22)34-29(23)31-32(33,27(20)30(24)38-31)11-12-35(25)16-17-5-6-17/h1-4,7-10,17,25,31,34,36-37H,5-6,11-16H2/t25-,31+,32+,33-/m1/s1
InChIKeyLUSQIPUMKCGBIB-JMHOIKKCSA-N
MW502.61 g/mol
LogP5.14
Rot. Bonds2

About (1S,2S,20R,28R)-29-(cyclopropylmethyl)-21-oxa-18,29-diazanonacyclo[20.9.1.01,20.02,28.04,19.05,17.08,16.010,15.026,32]dotriaconta-4(19),5(17),6,8(16),10,12,14,22,24,26(32)-decaene-2,23-diol

(1S,2S,20R,28R)-29-(cyclopropylmethyl)-21-oxa-18,29-diazanonacyclo[20.9.1.01,20.02,28.04,19.05,17.08,16.010,15.026,32]dotriaconta-4(19),5(17),6,8(16),10,12,14,22,24,26(32)-decaene-2,23-diol (PubChem CID 54053712) has the molecular formula C33H30N2O3 and a molecular weight of 502.61 g/mol. Its IUPAC name is (1S,2S,20R,28R)-29-(cyclopropylmethyl)-21-oxa-18,29-diazanonacyclo[20.9.1.01,20.02,28.04,19.05,17.08,16.010,15.026,32]dotriaconta-4(19),5(17),6,8(16),10,12,14,22,24,26(32)-decaene-2,23-diol.

Molecular Properties

Compound Name(1S,2S,20R,28R)-29-(cyclopropylmethyl)-21-oxa-18,29-diazanonacyclo[20.9.1.01,20.02,28.04,19.05,17.08,16.010,15.026,32]dotriaconta-4(19),5(17),6,8(16),10,12,14,22,24,26(32)-decaene-2,23-diol
PubChem CID54053712
Molecular FormulaC33H30N2O3
Molecular Weight502.61 g/mol
Exact Mass502.23
IUPAC Name(1S,2S,20R,28R)-29-(cyclopropylmethyl)-21-oxa-18,29-diazanonacyclo[20.9.1.01,20.02,28.04,19.05,17.08,16.010,15.026,32]dotriaconta-4(19),5(17),6,8(16),10,12,14,22,24,26(32)-decaene-2,23-diol
SMILESOc1ccc2c3c1O[C@H]1c4[nH]c5c6c(ccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)Cc1ccccc1-6
InChIInChI=1S/C33H30N2O3/c36-24-10-8-20-14-25-33(37)15-23-22-9-7-19-13-18-3-1-2-4-21(18)26(19)28(22)34-29(23)31-32(33,27(20)30(24)38-31)11-12-35(25)16-17-5-6-17/h1-4,7-10,17,25,31,34,36-37H,5-6,11-16H2/t25-,31+,32+,33-/m1/s1
InChIKeyLUSQIPUMKCGBIB-JMHOIKKCSA-N
XLogP5.14
TPSA68.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.61
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1S,2S,20R,28R)-29-(cyclopropylmethyl)-21-oxa-18,29-diazanonacyclo[20.9.1.01,20.02,28.04,19.05,17.08,16.010,15.026,32]dotriaconta-4(19),5(17),6,8(16),10,12,14,22,24,26(32)-decaene-2,23-diol with MolForge

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Related Compounds

(1S,2S,17R,25S)-26-(cyclopropylmethyl)-18-oxa-15,26-diazaoctacyclo[17.9.1.01,17.02,25.04,16.05,14.08,13.023,29]nonacosa-4(16),5(14),6,8(13),19,21,23(29)-heptaene-2,20-diol
CID 12071552
(1S,7S,8S,20R)-11,33-bis(cyclopropylmethyl)-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaene-2,7,17,27-tetrol
CID 59044885
(1S,2S,21R,29R)-30-(cyclopropylmethyl)-22-oxa-19,30-diazanonacyclo[21.9.1.01,21.02,29.04,20.05,18.06,11.012,17.027,33]tritriaconta-4(20),5(18),6,8,10,12,14,16,23,25,27(33)-undecaene-2,24-diol
CID 54054449
(21S)-22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 3034754
(13R,21R)-22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 130292268
(1S,2S,17R,25R)-7-chloro-26-(cyclopropylmethyl)-18-oxa-15,26-diazaoctacyclo[17.9.1.01,17.02,25.04,16.05,14.08,13.023,29]nonacosa-4(16),5(14),6,8,10,12,19,21,23(29)-nonaene-2,20-diol
CID 54506972
N-[(1S,2S,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-9-yl]benzamide
CID 46877611
(1S,2S,17R,25R)-26-(cyclopropylmethyl)-7-methyl-18-oxa-15,26-diazaoctacyclo[17.9.1.01,17.02,25.04,16.05,14.08,13.023,29]nonacosa-4(16),5(14),6,8,10,12,19,21,23(29)-nonaene-2,20-diol
CID 54171717
2-[(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-9-yl]guanidine
CID 23376552
(1S,2S,13R,21R)-22-(cyclopropylmethyl)-6-phenyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 10505226
(1S,2S,10R,18R)-19-(cyclopropylmethyl)-2,13-dihydroxy-11-oxa-6,8,19-triazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),12,14,16(22)-tetraene-5,7-dione
CID 12001847
(1S,25R)-26-(cyclopropylmethyl)-20-methoxy-18-oxa-15,26-diazaoctacyclo[17.9.1.01,17.02,25.04,16.05,14.08,13.023,29]nonacosa-4(16),5(14),6,8,10,12,19,21,23(29)-nonaen-2-ol
CID 54268759

Frequently Asked Questions

What is the IUPAC name of (1S,2S,20R,28R)-29-(cyclopropylmethyl)-21-oxa-18,29-diazanonacyclo[20.9.1.01,20.02,28.04,19.05,17.08,16.010,15.026,32]dotriaconta-4(19),5(17),6,8(16),10,12,14,22,24,26(32)-decaene-2,23-diol?
The IUPAC name of (1S,2S,20R,28R)-29-(cyclopropylmethyl)-21-oxa-18,29-diazanonacyclo[20.9.1.01,20.02,28.04,19.05,17.08,16.010,15.026,32]dotriaconta-4(19),5(17),6,8(16),10,12,14,22,24,26(32)-decaene-2,23-diol (CID 54053712) is (1S,2S,20R,28R)-29-(cyclopropylmethyl)-21-oxa-18,29-diazanonacyclo[20.9.1.01,20.02,28.04,19.05,17.08,16.010,15.026,32]dotriaconta-4(19),5(17),6,8(16),10,12,14,22,24,26(32)-decaene-2,23-diol.
What is the SMILES notation for (1S,2S,20R,28R)-29-(cyclopropylmethyl)-21-oxa-18,29-diazanonacyclo[20.9.1.01,20.02,28.04,19.05,17.08,16.010,15.026,32]dotriaconta-4(19),5(17),6,8(16),10,12,14,22,24,26(32)-decaene-2,23-diol?
The canonical SMILES for (1S,2S,20R,28R)-29-(cyclopropylmethyl)-21-oxa-18,29-diazanonacyclo[20.9.1.01,20.02,28.04,19.05,17.08,16.010,15.026,32]dotriaconta-4(19),5(17),6,8(16),10,12,14,22,24,26(32)-decaene-2,23-diol is Oc1ccc2c3c1O[C@H]1c4[nH]c5c6c(ccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)Cc1ccccc1-6.
What is the InChIKey of (1S,2S,20R,28R)-29-(cyclopropylmethyl)-21-oxa-18,29-diazanonacyclo[20.9.1.01,20.02,28.04,19.05,17.08,16.010,15.026,32]dotriaconta-4(19),5(17),6,8(16),10,12,14,22,24,26(32)-decaene-2,23-diol?
The InChIKey is LUSQIPUMKCGBIB-JMHOIKKCSA-N. The full InChI is InChI=1S/C33H30N2O3/c36-24-10-8-20-14-25-33(37)15-23-22-9-7-19-13-18-3-1-2-4-21(18)26(19)28(22)34-29(23)31-32(33,27(20)30(24)38-31)11-12-35(25)16-17-5-6-17/h1-4,7-10,17,25,31,34,36-37H,5-6,11-16H2/t25-,31+,32+,33-/m1/s1.
What are the key properties of (1S,2S,20R,28R)-29-(cyclopropylmethyl)-21-oxa-18,29-diazanonacyclo[20.9.1.01,20.02,28.04,19.05,17.08,16.010,15.026,32]dotriaconta-4(19),5(17),6,8(16),10,12,14,22,24,26(32)-decaene-2,23-diol?
(1S,2S,20R,28R)-29-(cyclopropylmethyl)-21-oxa-18,29-diazanonacyclo[20.9.1.01,20.02,28.04,19.05,17.08,16.010,15.026,32]dotriaconta-4(19),5(17),6,8(16),10,12,14,22,24,26(32)-decaene-2,23-diol has a molecular weight of 502.61 g/mol, XLogP of 5.14, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,20R,28R)-29-(cyclopropylmethyl)-21-oxa-18,29-diazanonacyclo[20.9.1.01,20.02,28.04,19.05,17.08,16.010,15.026,32]dotriaconta-4(19),5(17),6,8(16),10,12,14,22,24,26(32)-decaene-2,23-diol is sourced from PubChem (CID 54053712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).